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  • 1970-1974  (3,181)
  • 1965-1969  (631)
  • Analytical Chemistry and Spectroscopy  (2,446)
  • Atomic, Molecular and Optical Physics  (654)
  • Engineering General  (521)
  • Bone
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  • 1
    Electronic Resource
    Electronic Resource
    Springer
    Calcified tissue international 14 (1974), S. 309-315 
    ISSN: 1432-0827
    Keywords: Osteoblast ; Matrix ; Bone ; Scanning electron microscope
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Description / Table of Contents: Résumé Les territoires sécrétoires des ostéoblastes d'os pariétal de rats sont déterminées en utilisant la microscopie électronique à balayage. Le territoire moyen de 4.620 cellules, dans 19 territoires, est de 154 μm2 par ostéoblaste. Les valeurs extrêmes par champ varient de 136 à 177 μm2 par ostéoblaste. Quatre cent cellules sont mesurées individuellement; la valeur moyenne par ostéoblaste est de 143 μm3 avec une déviation standard de 33. Le taux d'apposition journalier, mesuré par la tétracycline pendant 8 jours, est de 3.12 μm (déviation standard 0.22). Ce qui correspond à une production matricielle journalière d'environ 470 μm3 par ostéoblaste.
    Abstract: Zusammenfassung Die Ausscheidungsbereiche von Ratten-Osteoblasten des Scheitelbeines wurden mit dem Raster-Elektronenmikroskop direkt gemessen. Der durchschnittliche Bereich von 4620 Zellen in 19 Gesichtsfeldern war 154 μm2 per osteoblast. Der Streubereich lag in den verschiedenen Gesichtsfeldern zwischen 136 und 177 μm2 per Osteoblast. 400 Zellen wurden einzeln gemessen. Bei diesen war der Durchschnittswert per Osteoblast 143 μm2, mit einer Standard-Abweichung von 33. Die tägliche Anlagerungsrate während einer Periode von 8 Tagen war 3,12 μm (Standard-Abweichung 0,22); sie wurde mittels Tetracyclinmarkierung der Mineralisierungsfront gemessen. Dies ergab eine tägliche Produktionsrate der Matrix von etwa 470 μm3 per Osteoblast.
    Notes: Abstract The secretory territories of rat osteoblasts on the parietal bone were measured directly using scanning electron microscopy. The mean territory of 4620 cells in 19 fields was 154 μm2 per osteoblast. The range for the fields was 136 to 177 μm2 per osteoblast. Four hundred cells were measured individually—for these the mean value per osteoblast was 143 μm2 with a standard deviation of 33. The daily rate of apposition over an 8 day period was 3.12 μm (standard deviation 0.22) measured by tetracycline marking of the mineral front. This gave a daily matrix production rate of approximately 470 μm3 per osteoblast.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Springer
    Calcified tissue international 14 (1974), S. 327-331 
    ISSN: 1432-0827
    Keywords: Bone ; Piezoelectricity ; Collagen ; Aging
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Notes: Abstract The piezoelectric constant of mature and immature bone (defined herein) has been measured in an effort to determine whether it varies with age. It was found that the average value of the piezoelectric constantd 14 of femur from three week old calves was 58% of the value of femur from three year old bulls. The results were interpreted to indicate qualitative differences in the corresponding collagen matrices. Mature human tibia from males ranging in age from 21 to 53 years of age showed a small but significant increase ind 14 with age. Some data concerning diseased human bone, and well-preserved human bone excavated in Peru are also presented.
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  • 3
    Electronic Resource
    Electronic Resource
    Springer
    Calcified tissue international 14 (1974), S. 333-337 
    ISSN: 1432-0827
    Keywords: Bone ; Materials ; Histology
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Description / Table of Contents: Résumé Des métaux poreux et des céramiques sont implantés dans l'osin vivo et sont prélevés, après différents intervalles, pour étudier histologiquement la colonisation tissulaire. Les implants prélevés sont fixés avec les tissus environnants et inclus dans des epoxy-résines, de faible viscosité. Les échantillons sont coupés à l'aide d'une scie diamantée et fixés sur des lames pétrographiques, pour être ensuite amincis à environ 75 μm. Ils sont légèrement colorés au bleu de méthylène et à l'alizarine rouge S, qui donne un bon contraste entre tissus durs et mous et démontrent la présence d'os calcifié dans les implants poreux métalliques et céramiques.
    Abstract: Zusammenfassung Poröse Metall- und Keramikstücke wurden in vivo in Knochen implantiert und nach verschiedenen Intervallen entnommen, um histologisch zu untersuchen, wie weit sie ins Gewebe eingewachsen waren. Die entnommenen Implantate mit dem sie umgebenden Gewebe wurden fixiert, dehydriert und in ein niedrigvisköses Epoxy-Harz eingebettet. Die Proben wurden mit einer Diamantsäge in dicke Schnitte zerteilt, auf Steinscheiben zementiert und von Hand auf etwa 75 μm geschliffen. Sie wurden mit Methylenblau und Alizarin-Rot S schwach gefärbt; dies ergibt einen großen Kontrast zwischen Knochen und Weichgewebe und zeigt die Bildung von verkalktem Knochen innerhalb poröser Metall- und Keramik-Implantate deutlich.
    Notes: Abstract Porous metals and ceramics were implanted in bonein vivo and retrieved at intervals for histological evaluation of tissue ingrowth. Recovered implants with surrounding tissues were fixed, dehydrated and embedded in a low-viscosity epoxy resin embedding medium. The embedded samples were cut into thick sections with a diamond saw, cemented to petrographic slides, and hand-ground to approximately 75 μm. They were lightly stained with methylene blue and Alizarin Red S, which provided great contrast between the bone and soft tissues, and clearly demonstrated the formation of calcified bone within porous metal and ceramic implants.
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  • 4
    ISSN: 1432-0827
    Keywords: Osteogenesis ; Osteoinduction ; Bone ; Matrix ; Cell
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Notes: Abstract Bone matrix demineralized in 0.6 N HCl at 2° for 24 h and implanted in muscle in allogeneic rats possesses consistently reproducible bone morphogenetic activity. Experiments on implants of matrix, obtained from donors injected with3H-tyrosine or3H-tryptophan, or Na35SO4, suggest that bone morphogenetic property is a protein or apart of a protein that is (1) insoluble in buffer solutions, pH 3.6 and 5.0; (2) degraded in buffer solutions at pH 7.4 by an endogenous sulfhydryl-group neutral proteinase; (3) digested by trypsin at 15° within 8 h without solubilization of the helical regions, possibly even without degradation of the nonhelical ends of the bone collagen molecule, and without any loss of the periodic ultrastructure of the collagen fibrils; (4) degraded or removed by 0.1 N NaOH at 2° within 24 h without solubilization of collagen; (5) biologically active even after nitration of tyrosyl groups with tetranitromethane. The release of only one-third of the radioactivity with loss of nearly all yield of new bone by limited tryptic digestion of3H-borohydride-reduced matrix indicates that the bone morphogenetic response is the function of a non-collagenous component. Autoradiographs of implants of matrix with non-collagenous proteins labelled with3H-tryptophan,3H-tyrosine, or both3H-tyrosine and3H-phenyl-alanine demonstrate random dissemination of the radioactive constituents and no evidence of local transfer of labelled proteins or soluble protein derivatives. Hypothetically, the bone morphogenetic response is controlled by an insoluble acidic bone morphogenetic protein or polypeptide (BMP) and a soluble neutral proteinase (BMP-ase) resembling trypsin in activity except functionally more specific for BMP. Firmly bound but separable from bone collagen, BMP is one of many short-lived morphogenetic substances appearing and disappearing throughout embryonic development and persisting in postfetal life. Where the BMP receptor resides and how it activates cell mechanisms of differential repression and derepression of such genes as code for osteogenesis is unknown.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    Springer
    Calcified tissue international 15 (1974), S. 333-339 
    ISSN: 1432-0827
    Keywords: Vitamin D ; Bone ; Resorption ; Calcium
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Notes: Abstract A series of analogues of vitamin D have been tested for their ability to stimulate bone resorption in two test systems used previously to investigate the metabolites of vitamine D. These analogues were tested (a) by directly comparing their action on bone explants of mouse half-calvariain vitro, and (b) by injecting them into young mice and measuring the degree of resorptionin vitro when explants were prepared 18 hours after the injection. It is concluded that the key functional groups concerned with enhancing the activity of vitamin D3 are the 1α- and the 25-hydroxyl,both together; the cis ring structure for ring A appears necessary. 1α-Hydroxycholecalciferol (1α-OHD3) is about as active as 25-OHD3 in the direct test, but its potency is much nearer to that of 1,25-(OH)2D3 when tested by the second (indirect) method; it seems likely that 1α-OHD3 is converted into 1,25-(OH)2D3 in vivo. The results are discussed in relation to the designing of analogues for clinical and experimental use.
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  • 6
    Electronic Resource
    Electronic Resource
    Springer
    Calcified tissue international 16 (1974), S. 145-152 
    ISSN: 1432-0827
    Keywords: EHDP ; Bone ; Chemistry ; Serum ; Rabbits
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Notes: Abstract The effects of disodium ethane-1-hydroxy-1,1-diphosphonate (EHDP) on bone and serum chemistry were investigated in adult rabbits. EHDP was administered by subcutaneous injection at doses of 0.25, 2.5 and 10 mg/kg body weight/day for of 28 days. Blood samples were obtained weekly from each rabbit and serum levels of total calcium, ionized calcium, inorganic phosphate and alkaline phosphatase were determined. At the end of the treatment period all rabbits were sacrificed and the tibiae removed for chemical analysis and histological evaluation. The effect of EHDP administration on serum chemistry was both dose- and time-related. The highest of the three doses, 10 mg/kg/day, resulted in a time-related decrease in total serum calcium. This dose also caused a rapid but transient reduction in serum ionized calcium. The effect of EHDP on serum inorganic phosphate was biphasic. Administration of 2.5 mg/kg/day resulted in a time-related elevation in this parameter, whereas the 10 mg/kg/day dose resulted in a time-related hypophosphatemic response. There were no significant drug-related changes in tibial fat-free dry weight, ash weight, total calcium or total phosphorus values. However, administration of 2.5 and 10 mg/kg/day EHDP resulted in increased osteoid tissue as measured histologically. These results are compared with data from other EHDP studies, and discussed in relation to the maturity and growth-state of the experimental animals.
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    Springer
    Calcified tissue international 16 (1974), S. 261-275 
    ISSN: 1432-0827
    Keywords: Dentine ; Bone ; Mineralization ; Density gradient fractionation ; Proteoglycans
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Notes: Abstract In order to obtain enough material to analyse the organic matrix of mineralizing tissue a technique for preparative separation according to the degree of mineralization was developed. The method employs ultracentrifugation of powdered material in density gradients made from acetone and bromoform. The density range of the fractions is checked by refractive index measurements of the gradient medium. The amount of the material in the fractions is checked by weighing and their degree of mineralization is estimated by determining the Ca/N and P/N ratios. The homogeneity of the fractions is determined by soft X-ray microscopy. Isolated dissected microscopic bone structure (osteones and lamellar bone fragments) with different degrees of mineralization were fractionated in this way. Chromatography on Sepharose 2B of proteoglycans from costal cartilage exposed to an acetone-bromoform gradient revealed no effect of the gradient medium on the molecular size of the proteoglycans.
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  • 8
    Electronic Resource
    Electronic Resource
    Springer
    Calcified tissue international 14 (1974), S. 153-160 
    ISSN: 1432-0827
    Keywords: Lysosomes ; Bone ; Resorption ; Osteoclast
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Description / Table of Contents: Résumé Des techniques histochimiques de microscope photonique et électronique montrent que les ostéoclastes métaphysaires chez des rats “sans incisive” présentent des quantités plus importantes de phosphatase acide, d'acryl sulfatase et de trimétaphosphatase acide lysosomiales. L'activité en phosphatase lysosomiale à pH neutre est aussi plus élevée dans les ostéoclastes métaphysaires, sauf dans les cellules situées sous la métaphyse, où l'enzyme est absente. L'absence de résorption de la matrice organique semble en rapport avec l'absence de bordures en brosse et une absence d'enzyme lysosomiale extracellulaire. Malgré cette absence, une dissolution de cristaux inorganiques a été mise en évidence au microscope électronique, suggérant que la dissolution minérale est un processus distinct de la désintégration enzymatique de la matrice organique.
    Abstract: Zusammenfassung Histochemische Techniken für Licht- und Elektronenmikroskopie zeigten, daß metaphysäre Osteoklasten “Schneidezahl-loser” (SL) Ratten erhöhte Mengen von lysosomaler saurer Phosphatase, von Arylsulfatase und von saurer Trimetaphosphatase enthielten. Die Aktivität der lysosomalen Phosphatase bei neutralem pH war in den metaphysären Osteoklasten ebenfalls erhöht, außer in den Zellen direkt unterhalb der Wachstumsplatte, wo dieses Enzym nicht vorkam. Es konnte überhaupt keine Resorption der organischen Matrix festgestellt werden, was übereinzustimmen schien mit der Abwesenheit eines gekräuselten Saumes und einer gleichzeitigen Abwesenheit des extrazellulären lysosomalen Enzyms. Trotzdem wurde im Elektronenmikroskop das Verschwinden anorganischer Kristalle festgestellt, was darauf schließen läßt, daß die Auflösung des Minerals nicht derselbe Vorgang ist wie die enzymatische Auflösung der organischen Matrix.
    Notes: Abstract Histochemical techniques for light and electron microscopy showed that metaphyseal osteoclasts in “incisors absent” rats contained greater than normal amounts of lysosomal acid phosphatase, aryl sulfatase and acid trimetaphosphatase. Lysosomal phosphatase activity at neutral pH was also elevated in the metaphyseal osteoclasts except in those cells immediately beneath the growth plate, where this enzyme was absent. The failure of any discernable resorption of organic matrix appeared to correlate with the absence of a ruffled border and a concomittant absence of extracellular lysosomal enzyme. Despite this failure, electron microscopic evidence of inorganic crystal removal was noted, suggesting that mineral dissolution represents a separate process from the enzymatic breakdown of organic matrix.
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  • 9
    Electronic Resource
    Electronic Resource
    Springer
    Calcified tissue international 16 (1974), S. 13-36 
    ISSN: 1432-0827
    Keywords: Osteoclast ; Bone ; Resorption ; Crystals ; Organic-inorganic relationships
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Notes: Abstract The organic-inorganic relationships in bone matrix undergoing osteoclastic resorption have been studied in rat tibial diaphyses using electron microscope techniques in an attempt to identify the steps of the resorption process. Results suggest that bone resorption occurs in two phases: the first, an extracellular phase, leads to bone matrix fragmentation and partial dissolution, and the second, an intracellular phase, to complete digestion of the breakdown products of the bone matrix. The first component of the bone matrix to be attacked by the osteoclast is the ground substance. This induces the release of the crystals lying between, and on, the collagen fibrils; any crystals lying within fibrils are released later, when the fibrils break up. As this stage proceeds, the collagen fibrils retain their normal intrinsic texture, but gradually loose their lateral aggregation, appearing as individual fibrils (some of them uncovered by crystals), mixed with fragments of fibrils and many free crystals. The loosened but otherwise structurally normal collagen fibrils, and their fragments, are strongly argyrophilic. Complete dissolution of the disaggregated fibrils occurs outside the cell, both in the resorption zone and in the initial portion of the channels of the ruffled border. The free crystals present in the resorption zone and those phagocytosed in cytoplasmic vacuoles are organic-inorganic structures, whose organic component (the crystal ghost) is, at least in part, of proteoglycan nature. Dissolution of inorganic material occurs within the cytoplasmic vacuoles of the osteoclasts. Results are viewed in relation to the process of bone resorption and, as far as crystal ghosts are concerned, to that of bone calcification. A tentative summary of the various steps involved in the mechanism of bone resorption is given.
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  • 10
    ISSN: 1432-0827
    Keywords: Bone ; Parathyroid ; 25-Hydroxycholecalciferol ; Adenosine 3′, 5′ cyclic monophosphate
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Notes: Abstract Phenytoin, at a concentration which is known to inhibit parathyroid extract-induced bone resorptionin vitro, has been shown to have no significant effect on either the cyclic AMP content of four-day-old mouse calvaria which had been in tissue culture for 48 h or on the increase in cyclic AMP content occurring after the addition of parathyroid extract to the medium. Phenytoin has also been shown to be an effective inhibitor of bone resorptionin vitro induced by 25-hydroxycholecalciferol. These observations suggest that the inhibitory effect of phenytoin on parathyroid extract and hormone-induced bone resorption takes place beyond the cyclic AMP stage.
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  • 11
    Electronic Resource
    Electronic Resource
    Springer
    Calcified tissue international 16 (1974), S. 219-226 
    ISSN: 1432-0827
    Keywords: Bone ; Phosphate ; ATP ; Calcium ; Mitochondria
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Notes: Abstract An active constituent of the leaves ofSolanum malacoxylon (SM) is shown to promote calcium resorption and citrate production in embryonic chick frontal bone culturedin vitro. When injected into rats, SM reduces the ATP content of liver and kidneys. This phenomenon may be related to the ability of SM to stimulate mitochondrial ATPase activity at pH 9.4. SM significantly reduces the concentration of phosphate necessary to alter the uptake of calcium and respiration of siolated mitochondria. The data suggest that SM influences calcium and phosphate metabolism by affecting ion movements into and out of mitochondria.
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  • 12
    Electronic Resource
    Electronic Resource
    Springer
    Anatomy and embryology 143 (1974), S. 159-183 
    ISSN: 1432-0568
    Keywords: Bone ; Femur ; Development ; Gravity
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The significance of similitude principles for the postnatal development of the cross-sectional area at midlength of the human and rat femur has been subjected to an investigation based both on theory and on observation. Cross sections were taken from 69 femora of female Sprague-Dawley rats 34, 72, 102, and 840 days old and from the right human femora of 94 males and 58 females ranging from 1 day to 89 years of age. The regression of the square-root of the cross-sectional area divided by π on femur length is linear in the rats. The empirical regression line estimated by the method of least squares from the measurements and the theoretical curve calculated on the assumption of adaptive allometric growth and centrically applied loads are more or less alike in slope and elevation. The corresponding empirical relationship in the human femora turned out statistically nonlinear in the males and linear in the females. Comparing the empirical regression functions with five theoretical curves, it has been revealed that the observations are best approximated by two curves calculated on the assumption of centrically or eccentrically applied loads and adaptive allometric growth of the cross-sectional diameter. It was further uncovered that the cross-sectional diameters at midlength of the femur are not changed isometrically with femur length both in rats and in man. Considering a simple model of the human body in the stance phase of slow walking gait on the scale of a neonate and an adult male, the hypothesis was advanced that the stresses at midlength of the femur are not altered much while the femur grows from neonate to adult size, because the outer and inner radii of the femur actually change during growth in such a way that the effects due to scale are appropriately compensated.
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  • 13
    Electronic Resource
    Electronic Resource
    Springer
    Calcified tissue international 14 (1974), S. 251-255 
    ISSN: 1432-0827
    Keywords: Cartilage ; Bone ; Vitamin A ; Phosphatases
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Description / Table of Contents: Résumé Au cours d'une étude du cartilage épiphysaire de poulets normaux et déficients en vitamine A, la composition organique et l'activité phosphatasique du cartilage au repos, du cartilage en voie d'ossification et de l'os nouvellement formé ont été mesurées. Le cartilage en voie d'ossification et l'os nouvellement formé ont un contenu plus élevé en matériel inorganique, phosphate et collagène que le cartilage au repos. Une déficience en vitamine A provoque une augmentation du contenu en phospholipide de tous les trois tissus. Le cartilage au repos, en cas de déficience en vitamine A, présente, après homogénéisation et centrifugation, un surnageant dont l'activité en phosphatase alcaline et en glycérophosphatase est plus élevée que celle des témoins. Il semble que les effets enzymatiques de l'avitaminose A soient liés à des altérations de la membrane lysosomiale avec décharge de phosphatases. La minéralisation normale semble aussi faire intervenir une activité phosphatasique.
    Abstract: Zusammenfassung Diese Arbeit beschreibt Untersuchungen des Epiphysenknorpels bei normalen Küken und solchen mit Vitamin-A-Mangel. Die organische Zusammensetzung und die Phosphatase-Aktivität in ruhendem Knorpel, ossifizierendem Knorpel und neugebildetem Knochen wurden gemessen. Der ossifizierende Knorpel und der neugebildete Knochen hatten einen höheren Gehalt an anorganischem Material, an Phosphat und Kollagen als der ruhende Knorpel. Vitamin-A-Mangel führte zu einem erhöhten Phospholipidgehalt in allen drei Geweben. Nach Homogenisierung und Zentrifugierung fand sich im Überstand des ruhenden Knorpels von Vitamin-A-Mangelgewebe eine höhere alkalische Phosphatase- und Glycero-phosphatase-Aktivität als bei den Kontrollen. Es wird angenommen, daß die Wirkung des Vitamin A-Mangels auf die Enzyme im Zusammenhang steht mit der Schädigung der lysosomalen Membran, wobei Phosphatasen freigesetzt werden, und daß die normale Mineralisierung die Phosphatasen-Aktivität ebenfalls anregt.
    Notes: Abstract This paper reports studies of the epiphyseal cartilage in normal and vitamin A deficient chicks. The organic composition and the phosphatase activity in the resting cartilage, ossifying cartilage and new bone were measured. The ossifying cartilage and new bone had a higher content of inorganic material, phosphate and collagen than the resting cartilage. Vitamin A deficiency caused increase in the phospholipid content of all three tissues. The resting cartilage from vitamin A deficient tissue had, after homogenisation and centrifugation, a supernatant with an activity of alkaline phosphatase and glycerophosphatase higher than that in control samples. It is considered that effects of vitamin A deficiency on enzymes are related to defects of the lysosomal membrane with release of phosphatases, and that normal mineralisation also involves phosphatases activity.
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  • 14
    Electronic Resource
    Electronic Resource
    Springer
    Calcified tissue international 14 (1974), S. 283-289 
    ISSN: 1432-0827
    Keywords: Sodium fluoride ; Osteoporosis ; Bone ; Strength ; Rat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Description / Table of Contents: Résumé L'utilisation thérapeutique de fluorure de sodium a été recommandée dans le traitement de diverses maladies osseuses ostéopéniques. Cet emploi est basé principalement sur les effects ostéosclérotiques bien connus du fluorure de sodium, mais on connait mal son effet sur la force de résistance osseuse. L'influence de diverses concentrations de fluorure de sodium sur la force de résistance osseuse de jeunes rats soumis à des régimes riches et pauvres en calcium a été étudiée. L'administration de fluorure de sodium augmente le diamètre osseux, indiquant une stimulation de la formation de l'os périosté, mais la force de résistance osseuse est réduite ou non modifiée par l'ingestion de fluor.
    Abstract: Zusammenfassung Die therapeutische Verwendung von Natriumfluorid ist für eine Anzahl von Knochenmangel-Krankheiten empfohlen worden. Die Empfehlungen basieren hauptsächlich auf den bekannten osteosklerotischen Wirkungen von Natriumfluorid; über dessen Effekt auf die Knochenstärke ist wenig bekannt. In dieser Arbeit wurde der Einfluß verschiedener Konzentrationen von Natriumfluorid auf die Knochenstärken von wachsenden Ratten mit hoher und niederer Calciumeinnahme untersucht. Die Verabreichung von Natriumfluorid erhöhte den Knochendurchmesser, was auf eine Stimulierung der Periostbildung hinwies, die Knochenstärke wurde jedoch durch Fluorideinnahme herabgesetzt oder nicht beeinflußt.
    Notes: Abstract The therapeutic use of sodium fluoride has been recommended in a variety of osteopenic bone diseases. The recommendations are based mainly on the known osteosclerotic effects of sodium fluoride and little information is available as to its effect on bone strength. The influence of various concentrations of sodium fluoride on bone strength in growing rats on high and low calcium diets was studied. The administration of sodium fluoride increased bone diameter, indicating stimulation of periosteal bone formation, but bone strength was reduced or not affected by fluoride ingestion.
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  • 15
    Electronic Resource
    Electronic Resource
    Springer
    Calcified tissue international 14 (1974), S. 291-299 
    ISSN: 1432-0827
    Keywords: Bone ; Collagenase ; Lysozyme
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Description / Table of Contents: Résumé Du lysozyme de blanc d'œuf, ainsi que des protéines basiques, telles que de l'histone et une base dépourvue de protamine, semblent inhiber la collagénase osseuse de souris. L'inhibition de collagénase osseuse de souris par le lysozyme est mise en évidence lorsque l'activité de la collagénase est étudiée en utilisant du collagène comme substrat à l'état solide, mais non lorsque le collagène est utilisé en solution. D'autre part, l'inhibition de l'activité en collagénase par l'histone et une base dépourvue de protamine est observée dans les deux systèmes. L'inhibition de collagénase ossuese de souris par des molécules polyanioniques est intéressante, étant donné que des travaux antérieurs ont montré que plusieurs molécules polyanioniques telles que l'héparine, le sulfate de dextrane et l'acide polyethylenesulfonique augmentent l'activité de collagénase osseuse de souris dans les mêmes conditions expérimentales. Comme le lysozyme est largement présent dans les tissus conjonctifs et que sa concentration carie avec l'ampleur du remaniement tissulaire, l'inhibition de la collagénase osseuse de souris suggère un role éventuel dans la régulation de la dégradation du collagène, pendant le remaniement des tissus collagéniquesin vivo au cours d'états normaux et pathologiques.
    Abstract: Zusammenfassung Lysozyme aus Hühnereiweiß sowie Basis-Proteine, wie z. B. Histon und Protamin-freie Basen, erwiesen sich als Hemmer der Mäuseknochen-Kollagenase. Diese Hemmung durch Lysozym wurde festgestellt, wenn für die Messung der Kollagenase-Aktivität Kollagen in Substanz als Substrat verwendet wurde, nicht aber, wenn das Substrat aus gelöstem Kollagen bestand. Andererseits wurde die Hemmung der Kollagenase-Aktivität durch Histon und Protamin-freie Basen in beiden Versuchssystemen festgestellt. Die Hemmung von Mäuseknochen-Kollagenase durch polykationische Moleküle ist interessant, vor allem im Hinblick auf frühere Feststellungen, daß mehrere polyanionische Moleküle, wie Heparin, Dextransulfat und Polyaethylensulfonsäure, die Aktivität der Mäuseknochen-Kollagenase unter denselben experimentellen Bedingungen erhöhen. Da Lysozym in Bindegeweben überall verteilt ist und da dessen Konzentration mit der Neubildungsrate des Gewebes variiert, läßt die Hemmung der Mäuseknochen-Kollagenase durch Lysozym dessen mögliche Rolle in der Regulierung des Kollagenabbaues vermuten, und zwar während der Neubildung von Kollagengeweben in vivo in normalen und pathologischen Zuständen.
    Notes: Abstract Egg white lysozyme, as well as basic proteins such as histone and protamine-free base, were found to inhibit mouse bone collagenase. The inhibition of mouse bone collagenase by lysozyme was detected when the activity of the collagenase was assayed using collagen as the substrate in the solid state, but not when the collagenase activity was assayed using collagen in solution as the substrate. On the other hand, the inhibition of collagenase activity by histone and protamine-free base was observed in both assay systems. The inhibition of mouse bone collagenase by polycationic molecules is interesting in light of previous findings that several polyanionic molecules, such as heparin, dextran sulfate and polyethylenesulphonic acid, enhance the activity of mouse bone collagenase under the same experimental conditions. Since lysozyme is widely distributed in connective tissues and its concentration varies with the rate of tissue remodeling, the inhibition of mouse bone collagenase by lysozyme suggests its possible role in the regulation of collagen degradation during the remodeling of collagenous tissuesin vivo during normal and pathological states.
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  • 16
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    Calcified tissue international 15 (1974), S. 11-20 
    ISSN: 1432-0827
    Keywords: Bone ; Growth ; Resorption ; Caudal ; Vertebra ; Fluorescence
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Description / Table of Contents: Résumé Une méthode de mesure de l'apposition et de la résorption osseuse est mise au point au niveau de la septième vertèbre caudale de jeunes rats, pesant 25–90 g, pendant la période de croissance. Cette pièce osseuse a des avantages certains par rapport à d'autres localisations, car elle est symétrique en coupe transversale et non affectée par des forces corticales. En utilisant trois marqueurs d'os différents, fluorescents en lumière ultra-violette, administrés à des intervalles de 3, 5 ou 7 jours, les modifications de croissance sont observées sur des coupes transversales centrales, non décalcifiées, de la septième vertèbre caudale. Une formation osseuse linéaire se développe à une vitesse moyenne de 10.0 μ/jour et une résorption linéaire de 6.1μ/jour est notée. Pendant la période de croissance observée, la formation osseuse s'observe exclusivement à la surface du périoste et la résorption se fait le long de la surface de l'endoste. A ce niveau l'os est totalement résorbé, chez des animaux de 25 g en 22–26 jours. Il semble que chez des animaux plus âgés, une formation osseuse endostée se développe rendant alors impossible toute étude prolongée dans cette région.
    Abstract: Zusammenfassung Es wird eine Methode zur Messung der Knochenbildungs- und Resorptionsgeschwindigkeiten im siebten Caudalwirbel junger Ratten während ihrer Wachstumsperiode von 25–90 g beschrieben. Dieser Knochen hat gegenüber jenen, die vorgängig untersucht wurden, den großen Vorteil, in transversalen Schnitten symmetrisch und unbeeinflußt von kortikalen Unregelmäßigkeiten zu sein. Die Art der Wachstumsveränderungen wurden an nichtentkalkten zentralen Transversalschnitten der siebten Caudalwirbeln bestimmt; dazu wurden drei verschiedene, farbige, im UVbereich fluoreszierende Knochenmarkierungssubstanzen verabreicht und zwar in 3-, 5- oder 7tägigen Intervallen. Die lineare Knochenbildung fand mit einer mittleren Geschwindigkeit von 10,0 μ pro Tag statt, die lineare Knochenresorption mit einer solchen von 6,1 μ pro Tag. Während der untersuchten Wachstumsperiode fand die Knochenbildung ausschließlich an der Periostoberfläche und die Knochenresportion an der endostalen Oberfläche statt. Der Knochen, der beim 25 g schweren Tier an diesem Ort vorlag, verschwand durch die endostale Resorption innerhalb von 22–26 Tagen
    Notes: Abstract A method for measuring bone formation and resorption rates in the seventh caudal vertebra of young rats during the growth period from 25–90 g is reported. This bone site has unique advantages over those previously studied, being symmetrical in transverse section and uncomplicated by cortical drift. Utilising three different coloured ultraviolet fluorescent bone labelling substances administered at either 3, 5 or 7 day intervals, the nature of growth changes was determined from undecalcified central transverse sections of the seventh caudal vertebrae. Linear bone formation occurred at a mean rate of 10.0 μ/day and linear bone resorption at 6.1 μ/day. During the growth period studied, bone formation occurred exclusively on the periosteal surface and bone resorption on the endosteal surface. Bone existing in this site in 25 g animals was completely removed by endosteal resorption within 22–26 days. Evidence exists that in older rats endosteal bone formation occurs and renders the site unsuitable for long term studies.
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  • 17
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    Calcified tissue international 15 (1974), S. 315-324 
    ISSN: 1432-0827
    Keywords: Bone ; Mineral ; Osteogenesis ; Interference microscopy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Notes: Abstract A method based on tetracycline labeling was developed for selecting, in frozen sections of fetal mouse femur, bone foci approximately 6, 24, 48 and 72 h of age. Microinterferometric measurements of these foci permitted a calculation of the effective thickness (t) and refractive index (n) of each focus. After demineralizing the sections by a method which left the organic portion of the bone intact, the foci were re-measured andt andn of the organic compartment of each focus were determined;t andn of the mineral compartment were calculated by difference. A sharp decrease and subsequent rise in then of whole bone occurred between 6 and 48 h. These changes derived from the mineral compartment, and were thought to have resulted from the formation of amorphous calcium phosphate and hydroxyapatite, respectively. The mineral present in 6 h foci, however, was believed to be some precursor of amorphous calcium phosphate.
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  • 18
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    Calcified tissue international 15 (1974), S. 329-332 
    ISSN: 1432-0827
    Keywords: Microradiography ; Bone ; X-ray
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Notes: Abstract A low cost, self-contained, commercially available, X-ray apparatus which possesses the essential qualifications necessary to produce high resolution microradiographs of undecalcified bone is described. The widespread current use of this machine in pathology laboratories may make purchase of such a unit optional.
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  • 19
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    Calcified tissue international 16 (1974), S. 73-88 
    ISSN: 1432-0827
    Keywords: Dentine ; Bone ; Histocytochemistry ; Physiological Calcification
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Notes: Abstract Histochemical methods were used to detect differences in amino acid reactive groups between bone and osteoid, dentine and predentine. Three major differences were found: Predentine and osteoid contained more reactive sulphydryls than their mineralized counterparts. The greatest reaction for this reactive group was obtained at the mineralizing front. Dentine and bone contained a complex between amino and carboxylic acid groups; predentine and osteoid did not have this complex and carboxylic acid residues were less in these tissues. Dentine and bone contained much greater amounts of histidine or a histidine-like component than did predentine and osteoid. It is proposed that these differences are involved in initiation of mineralization.
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  • 20
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    Calcified tissue international 16 (1974), S. 169-182 
    ISSN: 1432-0827
    Keywords: Histochemistry ; Alkaline phosphatases ; Calcification ; Bone ; Teeth
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Notes: Abstract Activity of alkaline phosphatases in unfixed cold microtome setions from the lower first molar area of newborn mice was recorded by histochemical methods. A substrate specificity test included the following phosphate compounds: ATP, CTP, GTP, UTP, ADP, AMP, GP, PPi, MDP and naphthol AS-TR phosphate. Intense staining was obtained in osteoblasts, stratum intermedium of the enamel organ and odontoblasts with all the substrates, except PPi and MDP. Staining of skeletal muscle fibres was obtained only with triphosphates as substrates. Addition of-SH groups decreased the hydrolysis of triphosphate compounds in cells involved in mineralization while the hydrolysis of monophosphate was inhibited. In contrast triphosphatase activity in striated muscle was enhanced when-SH compounds were added. Demineralization with EDTA diminished the cytoplasmic staining but induced a nuclear staining in hard tissue forming cells when triphosphates were used as substrates. No cytoplasmic and only slight nuclear staining was seen with GP or AMP as substrates. The triphosphate hydrolyzing capacity of tongue muscle fibres was, however, increased after the decalcification treatment. Addition of Mg2+ ions to the incubation media distinctly lowered the hydrolysis of triphosphates in the investigated tissues whereas the hydrolysis of ADP, AMP, GP and naphthol AS-TR phosphate remained unchanged. In view of the findings the triphosphatase activities at alkaline pH of muscle fibres and of cells related to hard tissue formation are considered to be due to activity of separate enzymes. The orthophosphate liberating enzyme activities at alkaline pH in osteoblasts, stratum intermedium and odontoblasts may be expressions of the catalytic functions of one common enzyme. Furthermore, the results indicate that CaATP might be the substrate used by the alkaline ATPase in mineralizing areas.
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  • 21
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    Calcified tissue international 16 (1974), S. 239-250 
    ISSN: 1432-0827
    Keywords: EHDP ; Bone ; Collagen ; Histology ; Bone chemical analysis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Notes: Abstract The purpose of this study was to determine the short-term effects of various systemic doses of disodium ethane-1-hydroxy-1,1-diphosphonate (EHDP) on bone organic matrix and to relate these effects to the corresponding dose-related changes in bone mineral. EHDP was administered daily by subcutaneous injection at doses of 0.25, 2.5 and 40 mg/kg body weight for periods of one and two weeks. At both time intervals, rat tibiae were quantitatively analyzed for mineral content (ash, calcium and phosphorus) and for organic matrix content (matrix weight, nitrogen and certain amino acids). The latter data were correlated with semiquantitative histological analyses of the tibiae. Results of this study demonstrate that the short term effects of EHDP on bone chemistry and histology are variable and depend on the systemic dose and the duration of treatment. Systemic doses of 0.25 and 2.5 mg/kg EHDP following daily administration for one week resulted in transitory decreases in bone mineral content compared to controls. Following two weeks of treatment, both of these dose levels resulted in increased bone mineral content and, in addition, the 2.5 mg/kg dose resulted in tibiae which contained more organic matrix compared to control bones. In contrast to the low dose effects, a high systemic dose of EHDP—e.g. 40 mg/kg administered daily for 1 or 2 weeks—appears to act solely by inhibiting mineralization of newly-formed matrix.
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  • 22
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    Calcified tissue international 14 (1974), S. 31-48 
    ISSN: 1432-0827
    Keywords: Bone ; Cartilage ; Calcification ; Collagen ; Phosphate
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Description / Table of Contents: Résumé Une méthode pour l'étude de la croissance des os longs de foetus de rat, en culture d'organe, dans un milieu chimiquement défini, a été mise au point. Les extrémités cartilagineuses et les parties centrales de l'os sont analysées séparément pour leur croissance et minéralisation en étudiant leur contenu en collagène, calcium et phosphate, poids sec, et incorporation de proline marquée en hydroxyproline. La croissance et la minéralisation des parties centrales osseuses sont plus lentes dans un milieu chimiquement défini qu'in vivo. La croissance peut être accélérée en ajoutant au milieu des acides aminés non essentiels, de l'albumine ou du sérum. Les extrémités cartilagineuses présentent une augmentation plus importante en poids et contenu en collagène que les parties centrales et l'adjonction de diverses substances a moins d'effet sur la croissance. La croissance et la minéralisation des parties centrales sont augmentées en élevant la concentration du milieu en phosphate de 1.5 à 4.5 mM, avec ou sans adjonction de sérum ou d'albumine. A une concentration faible de calcium (0.5 mM), la croissance et la minéralisation des parties centrales sont arrêtées. A une concentration faible en magnésium (0.5 mM), la minéralisation est augmentée, mais la croissance est arrêtée.
    Abstract: Zusammenfassung Es wird eine Methode beschrieben, mit welcher das Wachstum der Röhrenknochen von Rattenembryos in einem chemisch bestimmten Medium in Organkultur untersucht werden kann. Die Knorpelenden und Knochenschäfte wurden gesondert auf Wachstum und Mineralisation geprüft, indem Collagen-, Calcium- und Phosphatgehalt, das Trockengewicht und der Einbau von markiertem Prolin in Hydroxyprolin gemessen wurden. Wachstum und Mineralisation des Knochenschaftes waren langsamer in einem chemisch bestimmten Medium als in vivo. Das Wachstum konnte beschleunigt werden, indem dem Medium nicht-essentielle Aminosäuren, Albumin oder Serum beigegeben wurden. Die Knorpelenden zeigten eine viel stärkere Zunahme an Gewicht und Collagengehalt als die Schäfte, und Anreicherung des Mediums hatte weniger Wirkung auf ihr Wachstum. Das Wachstum und die Mineralisation der Knochenschäfte nahmen zu, wenn die Phosphatkonzentration im Medium zwischen 1,5 und 4,5 mM erhöht wurde, und zwar unabhängig davon, ob dem Medium Serum oder Albumin beigegeben wurde oder nicht. Bei niederer Calciumkonzentration (0,5 mM) im Medium wurden Wachstum und Mineralisation der Knochenschäfte beeinträchtigt. Bei niedriger Magnesiumkonzentration (0,5 mM) wurden die Mineralisation erhöht, das Wachstum hingegen gehemmt.
    Notes: Abstract A method for studying the growth of fetal rat long bones in a chemically defined medium in organ culture is described. Cartilage ends and bone shafts were analyzed separately for growth and mineralization by measuring the collagen, calcium, and phosphate content, dry weight, and incorporation of labeled proline into hydroxyproline. Growth and mineralization of the bone shaft were slower in a chemically defined medium thanin vivo. Growth could be enhanced by supplementation of the medium with non-essential amino acids, albumin or serum. Cartilage ends showed a greater increase in weight and collagen content than the shafts, and medium supplements had less effect on their growth. Bone shaft growth and mineralization were enhanced by increasing medium phosphate concentration over a range of 1.5 to 4.5 mM whether or not the medium was supplemented with serum or albumin. At a low medium calcium concentration (0.5 mM) bone shaft growth and mineralization were impaired. At a low magnesium concentration (0.5 mM) mineralization was enhanced, but growth was impaired.
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  • 23
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    Calcified tissue international 14 (1974), S. 83-86 
    ISSN: 1432-0827
    Keywords: Bone ; Reproductive cycle ; Pigeons ; Amorphous ; Crystalline
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Description / Table of Contents: Résumé Une étude de diffraction aux rayons X, au cours du cycle de ponte d'oeufs de pigeon, a été entreprise pour évaluer les modifications de la proportion entre les phases de phosphate de calcium amorphe et apatitique. La partie médullaire du fémur de pigeon est totalement résorbée au cours du cycle de reproduction. Au cours de ce processus, l'os contenant plus de phosphate de calcium amorphe est résorbé avant celui qui est riche en cristaux. Ainsi l'os à contenu amorphe plus élevé est métaboliquement plus actif que l'os riche en cristaux. L'os médullaire qui peut être induit chez le pigeon mâle par traitement aux oestrogènes, ressemble, au point de vue diffraction aux rayons X, à l'os médullaire des femelles au début du cycle de reproduction.
    Abstract: Zusammenfassung Mittels Röntgen-Diffraktion wurden die Veränderungen in den prozentualen Mengen der amorphen und der kristallinen Calciumphosphat-Phasen im Femur der Taube während des Eierlegens untersucht. Der medulläre Teil des Taubenfemur wird während des Fortpflanzungscyclus vollständig resorbiert. Dabei wird der Teil des Knochens, der mehr amorphes Calciumphosphat enthält, vor dem kristallreichen Teil resorbiert. Daraus folgt, daß der Stoffwechsel des Knochens mit höherem amorphem Gehalt aktiver ist als derjenige des Knochens mit höherem kristallinem Gehalt. Weiter konnte mittels Röntgendiffraktion festgestellt werden, daß der medulläre Knochen, welcher in männlichen Tauben durch Oestrogenbehandlung erzeugt werden kann, dem weiblichen medullären Knochen am Anfang des Fortpflanzungscyclus gleicht.
    Notes: Abstract This is an X-ray diffraction study of the changes in the proportional amounts of the amorphous and apatitic calcium phosphate phases in pigeon femur during the egg-laying cycle. The medullary portion of pigeon femur is completely resorbed in the reproductive cycle. In this process the portion of bone which is higher in amorphous calcium phosphate is resorbed before the crystal-rich portion. Thus, bone with a higher amorphous content is more metabolically active than more crystalline bone. Finally, medullary bone which can be produced in male pigeons by estrogen treatment was found by X-ray diffraction to resemble female medullary bone at the beginning of the reproductive cycle.
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  • 24
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    Calcified tissue international 14 (1974), S. 49-58 
    ISSN: 1432-0827
    Keywords: Glycosaminoglycans ; Intracellular ; Chondrocytes ; Cartilage ; Embryonal ; Bone
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Description / Table of Contents: Résumé Les glycosaminoglycanes acides de chondrocytes isolés, en suspension, sont étudiés. La matrice extracellulaire est isolée par traitement successif à la trypsine et à la collagénase d'os d'embryons de poulet, âges de 15 à 17 jours. Après digestion à la papaïne et élimination des acides nucléïques par traitement à la DNAse et à la RNAse, les glycosaminoglycanes sont précipités par le CPC et isolés sous la forme de leur sel sodique. Les analyses des propriétés de solubilité du CP glycosaminoglycane par le microfractionnement d'Antonopoulos et coll. (1964) révèlent la présence de glycosaminoglycanes intracellulaires de poids moléculaire et/ou de densité de charge nettement plus faibles que ceux de la matrice extracellulaire. Sur des électrophorèses de microzones, une petite partie des glycosaminoglycanes intracellulaires isolées présente une mobilité similaire à celle des solutions témoins de sulfate de chondroitine, alors que la portion la plus importante ne se déplace qu'à mi-distance de l'acide hyaluronique et montre une large trainée, indiquant une faible charge négative. Ce fait semble dû à une perte de l'influence de régulation des composants matriciels éliminées, sur la synthèse des glycosaminoglycanes et au rejet dans le milieu de glycosaminoglycanes initialement synthétisé. Pour la première fois, une faible quantité d'acide hyaluronique intracellulaire est mise en évidence par une mobilité électrophorétique typique.
    Abstract: Zusammenfassung Saure Glykosaminoglycane von isolierten Chondrocyten in Suspension wurden untersucht, und die extracelluläre Matrix von 15–17 Tage alten Knochen von Kükenembryos wurde durch die aneinanderfolgende Behandlung mit Trypsin und Collagenase erhalten. Nach der Papain-Verdauung und Beseitigung der Nucleinsäuren mittels DNS- und RNSase-Behandlung wurden die Glykosaminoglycane mit CPC gefällt und als Natriumsalz isoliert. Untersuchungen der Löslichkeit der CP-Glykosaminoglycane mittels des Mikrofraktionierungsverfahrens von Antonopouloset al. (1964) zeigten intracelluläre Glykosaminoglycane mit meist niedrigerem Molekulargewicht und/oder niedrigerer Ladungsdichte als diejenigen der extracellulären Matrix. In der Mikro-Zonen-Elektrophorese zeigte nur ein kleiner Teil der isolierten intracellulären Glykosaminoglycane eine Mobilität, die dem Standard des Chondroitinsulfats entsprach. Der größte Teil legte nur die halbe Distanz der Hyaluronsäure zurück und zeigte breites “Tailing”, was auf eine niedrigere negative Ladung hindeutet. Die Ursache dafür wurde interpretiert als Verlust eines regulierenden Einflusses der entfernten Matrixkomponenten auf die Glykosaminoglycan-Synthese und als Abgabe ursprünglich synthetisierter Glykosaminoglycane in das Medium. Es wurde erstmals, anhand der typischen elektrophoretischen Beweglichkeit, eine kleine Menge von intracellulärer Hyaluronsäure nachgewiesen.
    Notes: Abstract Acid glycosaminoglycans were studied from isolated chondrocytes in suspension and the extracellular matrix obtained by sequential trypsin and collagenase treatment of 15- to 17-day-old embryonic chick bone. After papain digestion and removal of the nucleic acids by treatment with DNAse and RNAse, the glycosaminoglycans were precipitated by CPC and isolated as their sodium salt. Analyses of the CP-glycosaminoglycan solubility properties with the microfractionation procedure of Antonopouloset al. (1964) showed intracellular glycosaminoglycans of predominantly lower molecular weight and/or charge density than those of extracellular matrix. On micro-zone electrophoresis, only a minor part of the isolated intracellular glycosaminoglycans showed a mobility similar to that of the chondroitin sulphate standards while the major part moved only half the distance of hyaluronic acid and showed broad tailing, indicating a low negative charge. This was considered to be due to loss of a regulatory influence of the removed matrix components upon glycosaminoglycan synthesis and to release of originally synthesized glycosaminoglycans into the medium. For the first time, a small amount of intracellular hyaluronic acid was shown by typical electrophoretic mobility.
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  • 25
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    Calcified tissue international 14 (1974), S. 161-168 
    ISSN: 1432-0827
    Keywords: Diphosphonates ; Osteoid Synthesis ; Hydroxyproline ; Bone ; Formation-Resorption
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Description / Table of Contents: Résumé Deux diphosphonates, à savoir l'éthane-1-hydroxy-1,1-diphosphonate (EHDP) et le dichlorométhane diphosphonate (Cl2MDP), inhibentin vitro la résorption osseuse qui est stimulée soit par la parathormone ou par voie intrinsèque dans un système de culture d'os en remaniement. Alors que le Cl2MDP est plus efficace que l'EHDP dans l'inhibition de la résorption, ce fait semble en rapport avec une diminution de le formation de tissu ostéoide. Il s'en suit une diminution biochimique et morphologique marquée du remaniement osseux avec le Cl2MDP à une concentration équivalent à 10 μg de phosphore/ml de milieu de culture. La différence d'activité entre l'EHDP et le Cl2MDP peu être liée à leur affinité relative pour les surfaces du minéral osseux et, par suite, à leur concentration effective dans la fluide extracellulaire osseux. Les diphosphonates pourraient aussi affecter l'os indirectement si l'on admet que le degré de minéralisation de la matrice est important pour l'induction et la régulation de l'activité ostéoblastique dans l'os en voie de remaniement.
    Abstract: Zusammenfassung Zwei Diphosphonate, Aethan-1-hydroxy-1,1-diphosphonat (EHDP) und Dichloromethylen-Diphosphonat (Cl2MDP) hemmen in vitro die Knochenresorption. Diese wird verfolgt entweder mittels Stimulierung durch PH oder in einem Kultursystem, in welchem normale Knochenneubildung stattfindet. Während Cl2MDP die Resorption wirksamer hemmt als EHDP, scheint es ebenfalls eine Verminderung der Osteoidbildung zu verursachen. Dies bewirkt eine deutliche biochemische und morphologische Herabsetzung der Knochenneubildung, bei einer Cl2MDP-Konzentration von 10 μg Phosphor/ml Kulturmedium. Die unterschiedliche Wirksamkeit von EHDP und Cl2MDP läßt sich wahrscheinlich auf ihre verschiedenen Affinitäten zu der Oberfläche des Knochenminerals und somit auf ihre tatsächliche freie Konzentration in der extracellulären Flüssigkeit des Knochens zurückführen. Ausgehend von der Annahme, daß die Anregung und Regulierung der Osteoblasten-Aktivität bei der Knochenneubildung vom Ausmaß der Matrix-Mineralisation bestimmt wird, läßt sich die Vermutung aufstellen, daß die Diphosphonate die Knochenbildung auch indirekt beeinflussen können.
    Notes: Abstract Two Diphosphonates, ethane-1-hydroxy-1,1-diphosphonate (EHDP) and dichloromethylene diphosphonate (Cl2MDP) inhibitin vitro bone resorption, which is either stimulated by parathyroid hormone or intrinsic in a bone remodeling culture system. While Cl2MDP is more effective than EHDP in inhibiting resorption, it also appears to result in a related diminution in osteoid formation. This effect causes a marked biochemical and morphological depression of bone remodelling with Cl2MDP at a concentration equivalent to 10-μg-phosphorus/ml of culture medium. The difference in activity between EHDP and Cl2MDP may be related to their relative affinities for the bone mineral surfaces and hence their effective free concentration in the bone extracellular fluid. It is hypothesized that diphosphonates may also affect bone formation indirectly if one assumes that the degree of mineralization of the matrix is important in the induction and regulation of osteoblastic activity in remodelling bone.
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  • 26
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    Calcified tissue international 14 (1974), S. 195-210 
    ISSN: 1432-0827
    Keywords: Bone ; Fossil bone ; Bone resorption ; Boring channels ; Fungi
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Description / Table of Contents: Résumé L'action ostéoclasique exercée par un champignon appartenant au genreMucor sur des os inhumés a été étudiée au point de vue morphologique. L'érosion ossuse donne lieu à des cavités et à des canalicules de percement, dont les parois apparaissent régulièrement calcifiées jusqu'a l'interface avec le champignon, ce qui veut dire que la réabsorption intéresse en même temps la matrice organique et les cristallites. Au contraire des ostéoclastes, la membrane du champignon ne montre jamais un bord en brosse au niveau des points où elle se met en contact avec le tissu osseux. De même l'examen au microscope électronique ne décele apparemment aucun passage de matériel dans l'épaisseur de la membrane ainsi que dans le protoplasme du champignon, ce qui porte à admettre qu'un processus de solubilisation a lieu au préalable. Seulement dans le cas où le champignon présente des phénomènes de vieillissement, des données font prévoir la libération d'une substance capable de décalcifier la matrice organique. Tous les résultats ci-dessu sont discutés de façon analytique et comparés à ceux fournis par les canalicules de percement des os fossiles.
    Abstract: Zusammenfassung Die osteoklastische Aktivität eines der Mucor-Gattung angehörenden Pilzes auf begrabene Knochen wurde morphologisch untersucht. Die Wirkung dieses Pilzes in der Knochenerosion führt zu Resorptionshöhlen und Bohrkanälen, deren Wände scharf und bis zur Oberfläche gut verkalkt sind; das bedeutet, daß die Knochenresorption gleichzeitig die Kristalliten und die organische Matrix in Mitleidenschaft zieht. Im Gegensatz zu den normalen Osteoklasten zeigt die Membran des Pilzes an den Berührungsstellen mit dem Knochengewebe keinen Bürstensaum. Ebenfalls läßt eine elektronenmikroskopische Untersuchung keinen Durchgang von Substanzen durch die Membran und das Protoplasma des Pilzes erkennen, so daß man annehmen muß, daß vorher ein Auflösungsprozeß stattgefunden hat. Die Vermutung liegt nahe, daß eine Substanz, welche den anorganischen Knochenanteil aufzulösen vermag, sich
    Notes: Abstract A morphological investigation has been carried out on the osteoclastic activity revealed by a fungus of theMucor genus on buried bone. The hallmark of its activity in eroding bone is the finding of resorption pits and boring channels whose walls are sharp and well calcified up to the free edge, suggesting that bone resorption affects crystallites and the organic matrix simultaneously. Unlike normal osteoclastic cells, the fungal membrane in contact with the bone shows no brush border. As the electron microscope reveals no migration of material to the fungal membrane and its protoplasm, the view is expressed that the material which reaches the fungus has been previously solubilized. There is good reason for supposing that a substance capable of solubilizing the inorganic bone fraction spreads freely through bone tissue, decalcifying the matrix, where, but only where, hyphae show the effects of ageing. All the findings are thoroughly discussed and compared with those furnished by the boring channels in fossil bone.
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    Calcified tissue international 14 (1974), S. 245-249 
    ISSN: 1432-0827
    Keywords: Bone ; Repair ; Histology ; Implant
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Description / Table of Contents: Résumé Um modèle expérimental, destiné à l'étude de la cicatrisation osseuse, est mis au point. Il permet d'obtenir du tissu osseux pour des études qualitatives et quantitatives. Des tubes de nylon sont implantés dans l'alvéole d'incisives extraites de cobayes. Une étude histologique de coupes longitudinales montrent que les implants de nylon ne retardent pas la cicatrisation des lésions osseuses et contiennent suffisamment de tissus pour des études biochimiques.
    Abstract: Zusammenfassung Es wurde ein Modellsystem zum Studium der Knochenwiederherstellung entwickelt, mit Hilfe dessen man von dem sich wiederbildenden Knochengewebe Proben für die qualitative und quantitative Bestimmung entnehmen kann. Dazu wurden in die Alveolen extrahierter Schneidezähne von Meerschweinchen Nylonschläuchlein eingelegt. Die histologische Untersuchung von Längsschnitten zeigte, daß die Nylonimplantate den Wiederherstellungsprozeß des Knochendefektes nicht verzögerten, daß sie herauspräpariert werden konnten und genügend Gewebe enthielten, um für biochemische Untersuchungen verwendet zu werden.
    Notes: Abstract A model system for the study of bone repair has been developed which allows the recovery of repairing osseous tissue for qualitative and quantitative evaluation. Nylon tubes were implanted in the alveoli of extracted incisors in guinea pigs. A histological study of longitudinal sections showed that the nylon implants did not delay the reparative processes of the bony defect, could be dissected out and contained sufficient tissue to be used in biochemical studies.
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  • 28
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    Calcified tissue international 15 (1974), S. 45-54 
    ISSN: 1432-0827
    Keywords: Bone ; Fluoride ; Microhardness ; Mineralization ; Strength
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Notes: Abstract Microhardness was measured in sampling sites in the tibial diaphysis of control rats that received less than 1 ppm fluoride in the drinking water, and experimental rats that received 30, 90 and 120 ppm fluoride in the drinking water for 17 days. The latter dose was toxic, as evidenced by a decreased final body weight in this group. By means of tetracycline labelling, it was possible to measure bone hardness in four zones of increasing bone age: I) 3 days, II) 8 days, III) 13 days and IV) 22 days. Zones I through III represented bone formed during fluoride treatment, and Zone IV bone formed before fluoride treatment. In the control group, microhardness increased from Zone I to II, probably because mineral concentration was relatively low in Zone I, and remained constant thereafter. In the 90 and 120 ppm fluoride-treated groups, maximum microhardness was not achieved until Zone III. This delay was probably due to the fact that fluoride in large doses inhibits the rate of mineralization. In the 30 ppm fluoride-treated group, there was no delay in achievement of maximum microhardness; microhardness values in Zones I and III were greater than those in control animals, and microhardness in Zone III was higher than that in Zone IV. These results show that: 1) bone microhardness is increased in bone formed during fluoride treatment in rats given 30 ppm fluoride in the drinking water, 2) toxic doses of fluoride delay, but do not prevent achievement of normal maximum microhardness, and 3) changes in microhardness are seen only in bone formed during fluoride treatment.
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  • 29
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    Calcified tissue international 15 (1974), S. 71-76 
    ISSN: 1432-0827
    Keywords: Bone ; Calcium ; Deficiency ; Osteoporosis ; Species
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Notes: Abstract 21-day-old rats and mice were fed a low-calcium diet (0.02% Ca) or a normal diet (0.5% Ca) for two weeks. Administration of the low-calcium diet resulted in greater decreases in femur ash content and serum calcium in rats than in mice. Microscopic examination revealed that metatarsal bones from a majority of the rats fed a low-calcium diet displayed moderate or severe osteoporotic changes whereas bones from mice were either normal or displayed only slight osteoporotic changes under the same experimental conditions. These results indicate that mice are better able to adapt to a low-calcium diet than are rats of the same age.
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  • 30
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    Calcified tissue international 15 (1974), S. 111-123 
    ISSN: 1432-0827
    Keywords: Fluoride ; Calcium ; Phosphorus ; Bone ; Periosteum
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Description / Table of Contents: Résumé Une méthode d'estimation de la surface périostée de l'os en voie de minéralisation est mise au point et appliquée à des porcs recevant 2 mg de fluorure par Kg de poids et par jour pendant 10 mois. L'adjonction de fluor intervient significativement dans le cas d'une déficience en calcium et phosphore. La surface en voie de minéralisation est nettement réduite. Lorsque le calcium et phosphore sont normaux, l'addition de fluorure augmente nettement la surface en voie de minéralisation. Le microscope électronique à balayage permet de mettre en évidence au niveau de l'os une perte de l'orientation longitudinale des fibers et des surfaces poreuses irrégulières chez les animaux soumis au floor.
    Abstract: Zusammenfassung Zur Bestimmung der verkalkenden Oberfläche des Periosts wurde eine Methode entwickelt und bei Schweinen angewandt, welche während etwa 10 Monaten 2 mg Fluorid per kg Körpergewicht und per Tag erhalten hatten. Dieses zusätzliche Fluorid hatte eine signifikante Wirkung bei Calcium- und Phosphormangel. Die verkalkende Oberfläuche ging stark zurück, während jedoch, wenn kein Calcium- und Phosphormangel bestand, das zusätzliche Fluorid die verkalkende Oberfläche vergrößerte. Beobachtungen mit dem Raster-Elektronenmikroskop am Knochen zeigten, daß die Längsorientierung der Fasern fehlte und daß Knochen von mit Fluorid gefütterten Tieren unregelmäßige, poröse Oberflächen aufwiesen.
    Notes: Abstract A method for estimating periosteal bone-mineralizing surface was developed and applied to swine fed 2 mg of fluoride/kg of body weight/day for about 10 months. Added fluoride interacted significantly with calcium and phosphorus deficiency. Mineralizing surface was greatly reduced, whereas when calcium and phosphorus were adequate, added fluoride greatly increased mineralizing surface. Scanning electron microscope observations of bone disclosed loss of longitudinal orientation of fibers and irregular porous surfaces in bone from fluoride-fed animals.
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  • 31
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    Calcified tissue international 15 (1974), S. 125-132 
    ISSN: 1432-0827
    Keywords: Bone ; Collagen ; Formic Acid ; Crosslinkages ; Cyanogen Bromide
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Notes: Abstract Bovine and chicken bone collagens have been solubilized and presumably denatured (gelatin) by treatment of demineralized, powdered tissue with 70% formic acid. Short periods of extraction such as four hours at 30°, conditions commonly used during cyanogen bromide cleavage of collagen, solubilized 50% and 15% of the chicken and bovine bone collagens respectively. Treatment of the tissues with sodium borohydride partially inhibited the extraction of collagen from chicken bone, but had little effect on the extraction of calf bone collagen. The heterogeneity of the bone gelatin from both species on disc electrophoretic analysis suggested that peptide bonds had been cleaved in some of the collagen chains during exposure to formic acid, thus facilitating the solubilization of the bone collagen as the gelatin. Analysis of the collagen extracted from chicken bone for reducible crosslinks indicated that a large proportion of these bonds had remained intact, in contrast to a previous finding that most of these crosslinks were destroyed in bone gelatin extracted by 4 M CaCl2, at pH 7.0. The stability of the major reducible crosslinks in bone collagen to severe acid conditions may explain in part some of its unique properties, such as its failure to swell or be solubilized in dilute acid, which distinguish it from soft tissue collagens.
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  • 32
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    Calcified tissue international 15 (1974), S. 173-179 
    ISSN: 1432-0827
    Keywords: Bone ; Strength ; Tension ; Compression
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Notes: Abstract A simple method is described for visualising regions of bone that have yielded in tension. The appearance of such regions is quite different from that of regions that have yielded in compression. The significance of these findings is discussed.
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  • 33
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    Calcified tissue international 15 (1974), S. 189-199 
    ISSN: 1432-0827
    Keywords: Bone ; Densitometry ; X-ray ; Radiation ; Specific gravity
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Notes: Abstract X-ray and γ-radiation techniques for evaluating bone density under field conditions in cattle and sheep were investigated. The best results were obtained from measurements of the density of radiographs of tibial tarsal bones of sheep and from the absorption of γ-radiation of the tibial tarsal bones of sheep and the fibular tarsal bones of cattle. The γ-radiation techniques may be carried out rapidly under field conditions (up to 30 animals an hour) and bone density can be estimated with a standard error of 0.042–0.046 SG units.
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  • 34
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    Calcified tissue international 15 (1974), S. 181-188 
    ISSN: 1432-0827
    Keywords: Biopsy ; Bone ; Calcium ; Phosphorus ; Specific gravity
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Notes: Abstract The specific gravities (SG) of bone samples taken from various parts of the skeleton of cattle and sheep were determined gravimetrically in an effort to establish which sites give the most reproducible and uniform results, so that between animals, or sequential within animals, comparisons may be made with maximum sensitivity. Samples obtained from the mandible of sheep and the rib of cattle and sheep were found to be too variable to be useful for most purposes. Best results were obtained using whole bones which are easily prepared, such as the tibial tarsal bones of cattle and sheep and the fibular tarsal bone of cattle. These bones gave within animal deviations of 0.012–0.024 SG units, when comparing left bone with right bone. Slightly higher values were obtained for coccygeal vertebrae from cattle and distal metacarpal condyles from sheep. SG was related to ash, calcium and phosphorus contents of coccygeal vertebrae of cattle and it is considered that, for survey work on the mineral status of the bones of cattle and sheep, the correlations are sufficiently high to make their determination unnecessary. This will enable radiation determined SG techniques to be applied to this type of work.
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  • 35
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    Calcified tissue international 16 (1974), S. 335-338 
    ISSN: 1432-0827
    Keywords: Fluoride ; Plasma ; Bone ; Age
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Notes: Abstract Fluoride analyses were carried out on blood samples from fasting subjects and on iliac crest biopsies obtained at autopsy, using an ion-selective electrode. Correlation coefficients of 0.53 and 0.67 respectively were determined between plasma fluoride and age, and bone fluoride and age. The proportionate rates of increase of fluoride levels in plasma and bone with age and the similarity of the correlation coefficients suggest that the fasting plasma fluoride concentration is in equilibrium with bone fluoride.
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  • 36
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    Calcified tissue international 16 (1974), S. 305-313 
    ISSN: 1432-0827
    Keywords: Osteosarcoma ; Lyophilization ; Induction ; Bone
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Notes: Abstract Bone formation was induced by iso- and home-implantation of lyophilized mouse osteosarcoma, in which an osteogenic activity is observed. The inducing factor is present exclusively in osteosarcoma, such as BF and Gardner, while not in non-osteogenic tumors, such as Ehrlich ascites tumor (2N & 4N) or mouse mammary carcinoma. The production of bone was rapid and extensive. It usually occurred within 21 days, and the time required for osteogenesis was almost the same as that reported in previous studies.
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  • 37
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    Cell & tissue research 148 (1974), S. 11-26 
    ISSN: 1432-0878
    Keywords: Dentine ; Bone ; Collagen structure ; Collagen mineralization
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary It has been previously shown that the distances between the nuclei within the collagen bundles of mineralizing tissues were in good agreement with the repeat distances of the cross-banding pattern of collagen, which supports the assumption that the distances between the mineral deposits reflect to a good approximation the distances between nucleation centres on the collagen macromolecule. However, the lateral separation of the nuclei were significantly higher than the distances between close-packed triple helices. Recently a new model of collagen aggregation has been proposed in which the smallest morphological units are subfibrils (Ø approx. 39 Å) packed in tetragonal array. This led us to measure once again the lateral separation between a) close-packed calcium phosphate needles lying in bundles at (1) the mineralizing front of mantle dentine and (2) at the mineralizing front of rat tail bone, and b) between the uranyl-lead nuclei produced in the staining of rat tail tendon. The mean lateral distances separating these nuclei fell within the range of 39–47 Å, which is a little higher than the distances of 39 Å which separate the microholes between the subfibrils in the tetragonal packing model, which are regarded as the likely sites of nucleation. If, however, it is assumed that the forces generated during mineralization can cause the collagen fibres to swell, then the lateral separation of the nuclei and the distances between the microholes would correspond very closely.
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  • 38
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    International Journal of Quantum Chemistry 8 (1974), S. 315-316 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 39
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    International Journal of Quantum Chemistry 8 (1974), S. 347-362 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The algebra of irreducible tensor operators is developed in the intermediate-field coupling case. The Wigner-Eckart theorem is formulated for a simple irreducible tensor operator as well as for the Kronecker and scalar products of these operators. The expressions required for the calculation of Coulomb repulsion, crystal field splitting, spin-orbit interaction, and Zeeman effect are given in detail. Recent applications to various problems in spectroscopy and magnetism of transition metal compounds are referred to.
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  • 40
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    International Journal of Quantum Chemistry 8 (1974), S. 539-546 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: SCF equations for any pure spin state are given for a spin-free system with many-particle interactions. The equations are very simple and explicit. Due to the use of different antisymmetric requirement our equations are different from some of the other methods. In our method, the abstract group theory formalism is converted into some explicit and straightforward equations which makes the many-particle interaction problem easier to handle.
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  • 41
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    International Journal of Quantum Chemistry 8 (1974), S. 635-642 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: General formulas are obtained for evaluating a basic type of one-center two-electron integral which arises in the computation of expectation values of spin-spin and spin-orbit operators over explicitly correlated wave functions. The correlation terms are assumed to be in the form of products of Slater functions and powers (not necessarily integer) of the interelectronic coordinate rij.
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  • 42
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    International Journal of Quantum Chemistry 8 (1974), S. 17-28 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The ground state energy of the He2 system is calculated according to the techniques described in Paper I around the van der Waals equilibrium, without assuming the constancy of the intraatomic correlation energies. The second-order results do not present an attractive region; the S2 decrease of the intraatomic correlation correlation corrections is larger than the attractive interatomic correlation corrections. The further orders reverse progressively the situation and finally give a qualitatively correct potential curve after the fifth order. Reaching almost exact solutions in the considered basis, one can demonstrate that the intermolecular calculation of the system A + B in the union of the basis for A and B involves an energy decrease which simply represents the effect of the extension of the basis set; and that a proper intermolecular calculation must compare the A + B energy with the A and B energies calculated in conveniently extended basis sets including the vacant MO's of the partner.
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  • 43
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    International Journal of Quantum Chemistry 8 (1974), S. 79-82 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Molecular orbitals of some of the 3d-transition metal phthalocyanines have been calculated. π-Electron charge densities over the atomic sites and the optical properties of the metal phthalocyanines have been calculated. The effect of the introduction of different metal atoms in the centre of the organic ring on the physical properties of the metal phthalocyanines has been discussed.
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  • 44
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    International Journal of Quantum Chemistry 8 (1974), S. 107-117 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Some problems connected with the convergence of iterative solutions of the Hartree-Fock equations for the open shell systems are discussed. The nonuniqueness of the Hartree-Fock operator form is used.The method of iterating by the operator's power is developed for obtaining solutions of the Hartree-Fock equations. Some particular results for the molecules Li2+, Li2- are presented.
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  • 45
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    International Journal of Quantum Chemistry 8 (1974) 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 46
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    International Journal of Quantum Chemistry 8 (1974), S. 951-970 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Simple rules for an estimate of the correlation effects in the low-lying states of alternant hydrocarbons, as described by the Pariser-Parr-Pople Hamiltonian, are formulated. These rules are based on the alternancy and spin symmetry classification of states in both strongly and weakly correlated limits and on the valence bond characteristics of those states in the fully correlated limit. It is shown that the largest effect of the electron correlation will be found for the singlet “minus” states (using Pariser's classification of the alternancy symmetry species), a smaller effect for the triplet “plus” states, and a much smaller effect for the remaining states. These rules are exemplified by limited CI calculations including all monoexcited and all mono- and bi-excited configurations, respectively, for a number of π-electronic systems. In view of these rules the success of the PPP model in the monoexcited CI approximation may be understood.
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  • 47
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    International Journal of Quantum Chemistry 8 (1974), S. 263-266 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The two-center core-electron attraction integral VAB in zero-differential overlap semiempirical MO methods is examined. It is concluded that core-valence orthogonality and valence symmetrical orthogonalization effects must be considered, and that these effects provide justification for the CNDO/2 approximation VAB = ZBγAB.
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  • 48
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    International Journal of Quantum Chemistry 8 (1974), S. 293-314 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The problem of the evaluation of first- and second-order energies by the use of arbitrary variational wave functions is examined in detail for time-independent perturbations as well as for time-dependent perturbations. By using a compact formalism the general formulae to be used for the case of a fully optimized set of variational parameters are readily obtained and the most prominent features are examined. The generality of the approach is tested by showing how some widely used methods are obtained by using particular types of variational wave functions. The case of incompletely optimized sets of variational parameters is examined examined extensively and several approaches at different levels of approximation are proposed. Emphasis is put upon the importance of considering, in the calculation of higher-order energies, the variational parameters which may be of negligible importance, and thus often neglected, in the absence of perturbations.
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  • 49
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    International Journal of Quantum Chemistry 8 (1974), S. 363-372 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The spin projected extended Hartree-Fock equations for successive optimization of the orbitals are derived for the four-electron case and applied to butadiene in the PPP approximation. The method shows an excellent convergence and gives 91.4% of the correlation energy for the given model-Hamiltonian.
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  • 50
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    International Journal of Quantum Chemistry 8 (1974), S. 427-433 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A simple equation for the evaluation of resonance integrals from overlap integrals and ionization potentials of the molecular fragments is suggested for molecules-in-molecules π electron calculations. The singlet π → π* transition energies of some benzene derivatives containing donor substituents were calculated. The best results were obtained if in the expression of the resonance integral the first experimental ionization potential of the methyl derivative of the donor groups is used.
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A modified INDO procedure has been used to calculate the proton hyperfine splittings in benzyl and the isoelectronic anilino, phenoxy and 2-azabenzyl as well as 2- and 3-thenyl radicals. The present procedure differentiates between s-, p- and d-orbitals on an atom in estimating various integrals involving them, satisfies the rotational invariance requirements and employs an orthogonalized basis set of atomic orbitals for obtaining core-Hamiltonian matrix elements. The calculations based on using the exponents which depend only on the type of orbital and the nature of atom fail to provide correct relative order of ortho and para proton splittings in benzyl as well as anilino, phenoxy and 2-azabenzyl radicals. On the other hand, use of the exponents which are modified according to the charge densities in various orbitals leads to a high absolute value for para proton splitting compared to that for ortho proton splitting which in case of all these radicals is in agreement with experiment. A spin density calculation on benzyl, anilino and phenoxy radicals considering the variation of one-center one-electron and one-center two-electron integrals for different protons with their charges is found to yield further improvement in the relative order of ortho and para proton splittings in all these radicals. In 2- and 3-thenyl radicals the role of 3d-orbitals on sulfur has also been examined. To our knowledge, no unrestricted INDO calculations including 3d-orbitals on sulfur have been reported in the literature so far.
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  • 52
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is shown that any expectation value of any observable associated with a molecule is the sum of loge contributions and of loge pair contributions. This result provides a rigorous theoretical basis for the study of additive properties of molecules.It is demonstrated that molecular wave functions (exact or approximate) can be expressed as a sum of functions corresponding to the various electronic events. Furthermore any of these event functions can be expressed in terms of correlated loge functions. This expression suggests many kinds of variational procedures of calculating wave functions (known methods and new ones).The case in which noncorrelated completely localized loge functions are used is discussed. If continuous functions are used the variational equation reduces to a sum of independent variational equations, each one corresponding to a particular electronic event. This is not so when discontinuous functions are used or when a delocalized function is added to replace the correlation interloge function.The noncorrelated completely localized loge model is analyzed in more detail. It is seen that local spin operators can be introduced and that each event density operator is the product of the loge density operators. Therefore that model is an independent loge model. The corresponding generalized self-consistent field equations are derived. This treatment helps us to understand how a localized state of a molecule can produce an ion containing a delocalized region, a phenomenon which is sometimes at the origin of some misunderstanding in photoelectron spectroscopy. Finally it is seen how virtual loge functions can be introduced to describe excited states.
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  • 53
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    International Journal of Quantum Chemistry 8 (1974), S. 605-617 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method is proposed for the calculation of matrix elements among various states of atoms. A set of tensor operators is the only entity in the formalism, and all formulas involve merely the vacuum expectation values of these tensor operators and the recoupling transformation coefficients. Some numerical examples are given for the Coulomb interaction matrix elements.
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  • 54
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    International Journal of Quantum Chemistry 8 (1974), S. 643-676 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A brief survey of the maximum overlap method is presented and some computational aspects of the approach are discussed. The hybrid compositions and bond overlaps are reported for some thirty small ring compounds and a list of characteristic hybrids for various structural environments is given. The table of characteristic hybrids is extended to acyclic hydrocarbons and the transferability of the maximum overlap hybrids is demonstrated. Those aspects of the method which depend on geometrical properties of molecules have been considered in some details and the discussion is extended to some structural features of cyclic systems. In particular the asymmetry of bonds of spiro carbon atom is examined and rationalization of puckering of large macrocyclic systems is presented. In the summary it is pointed to the method and its potential to discuss structural aspects of molecules at the particular level of accuracy expected to be of great use in organic and physical organic chemistry. Further development and improvement of the method is mentioned, but already in the present form it can produce hybrids which may constitute a useful basis for other more ambitious semiempirical calculations.
    Additional Material: 6 Ill.
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  • 55
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    International Journal of Quantum Chemistry 8 (1974), S. 423-426 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A general formalism in order to deal with SCF eigenspace manipulation is developed. It can be shown that the initial generalized secular equation splits into a set of secular equations, each of which in turn can modify independently any predetermined subset of the SCF manifold.
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  • 56
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    International Journal of Quantum Chemistry 8 (1974), S. 435-450 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The concept of pseudopotentials offers much attractiveness for the quantum mechanical evaluation of the physical properties of atoms and molecules. The ideas of Hellmann, in which the repulsive and fermion character of inner electrons can be mimicked by an experimentally fitted, exponentially damped potential term, are especially attractive. Unfortunately, it is found that such a simple expression can only be used in a very limited number of cases, such as for the alkali metals, and even then fails for the simple case of lithium.The present study shows that the Hellmann idea can readily be extended by including a second “shielded potential” term evaluated from tabulated previous Hartree-Fock calculations. The new expression for the model pseudopotential is both simple and effective. With it, the inner potential of any of the alkali metal atoms, including lithium, can be represented so that calculation of the molecular properties of the metal dimers can be accomplished. Calculations for Li2, Na2, and K2 show the binding energies and equilibrium interatomic distances to be quite well given, in agreement with both chemical experience and spectroscopic evidence.
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  • 57
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    International Journal of Quantum Chemistry 8 (1974), S. 745-754 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The chemical shift and the diamagnetic susceptibility of the hydrogenic atom with magnetic dipole and origin of the external magnetic field vector potential noncoincident with the hydrogenic nucleus have been calculated from perturbation theory using a set of expansion functions whose radial parts are single exponent associated Laguerre functions. In contrast to hydrogenic expansion functions these functions give rapid convergence to the exact values of the second-order energy summations when centred at the hydrogenic nucleus. The rate of convergence is fairly insensitive to the choice of expansion function exponent.
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  • 58
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    International Journal of Quantum Chemistry 8 (1974), S. 789-797 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We calculated the Verdet constant of the hydrogen molecule. We found that the angle of rotation may be represented by φ0 = A0Hv2/(v02 - v2)2 where A0 is 3.23 × 10-33 microminutes sec2 per oersted-cm-atmosphere. This is in agreement with the experimental observations where φ0 is given by the same frequency dependence with the constant A0 × 2.72 = 10-33 in terms of the same units.
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  • 59
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    International Journal of Quantum Chemistry 8 (1974), S. 893-899 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The spin-projected extended Hartree-Fock equations discussed in Part I for an even number of electrons are given here for the odd-electron case.
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  • 60
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    International Journal of Quantum Chemistry 8 (1974), S. 925-940 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Model Hamiltonians for all valence electron calculations are examined with regard to the possibility of obtaining consistent sets of matrix elements for the description of electromagnetic processes such as photon absorption, optical activity, and magneto-optical activity. Linear and angular momentum and position operator matrix elements are related to Hamiltonian matrix elements through symmetry relations and equations of motions. The possibility of elimination of empirical interatomic matrix elements is studied.
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  • 61
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    International Journal of Quantum Chemistry 8 (1974), S. 163-169 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The connection between the electron coordinates permutation group and the molecular point group is exhibited in the framework of the Heitler-London method. It is shown that the initial wave function of a molecule in the Heitler-London method can be written in such a form, that the effect of the point group operations upon this function corresponds to the permutation of the sets of electron coordinates of the ions and the subsequent multiplication of this function by some constants.
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  • 62
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    International Journal of Quantum Chemistry 8 (1974), S. 209-221 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: General forms for asymptotic wave functions are derived from properties of the relevant Green's function. The use of separable potentials constructed from the asymptotic functions is described and the relation with integral transform functions is discussed.
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  • 63
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    International Journal of Quantum Chemistry 8 (1974), S. 247-253 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The energies of the single-configuration lowest π - π* singlet and triplet states of some conjugated hydrocarbons have been calculated by the MC-SCF method using the conjugate-gradient technique of minimisation. The results are compared with those calculated by other methods currently in use, like (a) single-configuration calculation with VN-1 potential for virtual orbitals; (b) CI calculation involving singly excited states; and (c) TDHF method. It has been concluded that the results for the MC-SCF method are very good, considering that only a single open-shell configuration is involved.
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  • 64
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    International Journal of Quantum Chemistry 8 (1974) 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 65
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    International Journal of Quantum Chemistry 8 (1974), S. 335-345 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In a previous publication [1] we analyzed the stability of rare gas halides on the basis of exchange perturbation theory of the Rayleigh-Schrödinger type, using a three-center, four-electron model. In this paper, the analysis is extended to a (n + 1)-center, (n + 2)-electron model for rare gas halides of composition RXn, where R is the rare gas atom and X the halogen atom, in order to investigate the validity of the three-center, four-electron model. The compounds analyzed are XeFn, XeCln, KrFn and KrCln with n = 3 and 4, in different geometric configurations and for different states of total spin S. As before, we use exchange perturbation theory in first and second orders. The results are in good agreement with those obtained in the previous analysis and with experiments. Specifically, it is found that chlorides of rare gas atoms are not stable, that XeF4 has the square-planar configuration and that trifluorides cannot exist. The possible existence of KrF4 is discussed.
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  • 66
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    International Journal of Quantum Chemistry 8 (1974), S. 373-394 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A generalized form of the coupling operator technique in SCF theory has been developed. In the formalism presented here, the monoconfigurational problem may be treated as a particular case of the multiconfigurational framework. The matrix form of the operators has been analyzed; in the LCAO context a structure has been found which is very adequate for computational purposes.Some examples are also presented which show the usefulness of the theory, emphasising the CNDO and INDO approximations. Within the application of the method to ab initio calculations, some He and second row atoms states have been studied. The He first excited singlet is also studied, the result of the analysis of such a problem being that the nonorthogonality between the singlet functions of the fundamental and of the first excited states play a primordial role in the efficiency of the method.In no case have the calculation problems, appearing in the application of the theory, been of a more difficult nature than those normally found in the application of the formalism for closed shells.
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  • 67
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    International Journal of Quantum Chemistry 8 (1974), S. 467-489 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A variational calculation of the interaction between two H2 molecules using minimal basis set of 1s functions is performed to check the efficiency of various versions of the perturbation theory for intermolecular interactions. The matrix procedure starting with the zero-order Hamiltonian which is symmetric with respect to intermolecular electron permutations shows better convergence than the procedures using nonsymmetric zero approximations. This conclusion follows from the calculations of ground state and four lowest excited states for three geometric configurations of the H4 system. The behaviour of the potential curves is interpreted in terms of symmetric perturbation theory. The various contributions to the interaction energy are considered in detail. The importance of charge transfer states for the description of the intermediate range of intermolecular separations is specially emphasized.
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  • 68
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    International Journal of Quantum Chemistry 8 (1974), S. 559-564 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Transitions from symmetry-adapted to symmetry-broken solutions of variational problems are classified according to the nature of the discontinuity involved. Two systems in which a second-order transition occurs are studied.
    Additional Material: 3 Ill.
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  • 69
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    International Journal of Quantum Chemistry 8 (1974) 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 70
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    International Journal of Quantum Chemistry 8 (1974), S. 693-706 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The radial one-electron Schrödinger equation can be written as a nonlinear first-order differential equation by making a suitable logarithmic transformation. The resulting Riccati equation has the equivalent Hammerstein integral representation [1], \documentclass{article}\pagestyle{empty}\begin{document}$$ \beta (r) = \int_{r' = 0}^\infty P(r') N(r,r')dr' \quad 0\buildrel{〈}\over{=} r 〈 \infty $$\end{document} where the kernel, N(r, r′) is \documentclass{article}\pagestyle{empty}\begin{document}$$ N\left( {r,\,r\prime} \right) = H\left( {r,\,r\prime} \right)\exp \left\{ {\int_{\xi = r\prime}^r {R\left( \xi \right)\beta \left( \xi \right)d\xi } } \right\} $$\end{document} and H(r, r′) is the Heaviside unit step function. This kernel is a more general one than that developed in ref. [1]. Both kernels apply in cases where the Riccati equation corresponds to a Sturm-Liouville problem.It is shown that this integral equation can be integrated by parts so that, for any local potential, the integrand decreases as the cyclic folding procedure is applied. During this cyclic folding, the kernel generates an equation that contains only coefficients of β(r)0 and β(r)1. Consequently, after truncating at the end of the nth cycle, it is possible to write down a Padé-type approximation to the logarithmic derivative as a known function of the independent variable. All coefficients in this approximation can be evaluated as simple algebraic formulations of P(r), R(r), and integrals over P(r).
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  • 71
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    International Journal of Quantum Chemistry 8 (1974), S. 171-177 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In the framework of the Heitler-London method, a method for determining the allowed molecular multiplets is proposed. The method is based on the connection of the total molecular spin with the permutation symmetry of the coordinate wave function and on the isomorphism of the molecular point group with a certain subgroup of the electron permutation group. The method does not depend on the approximation in which the molecular ions are considered.
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  • 72
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    International Journal of Quantum Chemistry 8 (1974), S. 765-775 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The method of orthonormality-constrained variation is extended using a dual-basis set instead of a single orthonormal basis. The complete and the partial variation methods are discussed and applied to electronic systems. It is found that the present formulation leads to the most general equation in the coupling operator method.
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  • 73
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    International Journal of Quantum Chemistry 8 (1974), S. 799-816 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In the spirit of Löwdin's extended HF scheme, an SCF method for the description of the molecular ground state, based on complex molecular orbitals, is developed. As a special case the method of parity mixing in orbitals is formulated. A calculational procedure for solving derived secular equations is described and numerical results, obtained in the minimal basis set, are reported for the N2 and CO molecule. Resulting ground state energies are close to the energies of the CI calculations with the same set of orbitals.
    Additional Material: 4 Tab.
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  • 74
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An antisymmetric pair function can be built upon two kinds of monoelectronic functions, the former ones being correlated local functions and the second ones nonlocal functions taking external effects into account. This function, brought into the generalised product function procedure by means of the density matrix formulation, makes possible the study of correlation within N-electronic systems. The results of a first application of this method to the fundamental and to 1P and 3P excited states of two-electron systems are given.
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  • 75
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    International Journal of Quantum Chemistry 8 (1974), S. 61-72 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A contracted Gaussian basis set capable of describing about 63% of the correlation energy of N2 has been used in a detailed configuration-interaction calculation. Second-order perturbation theory overestimated the correlation energy by 23-50% depending on how H0 was chosen. Pair-pair interaction affects the correlation energy by about 20% while quadruple excitations have an 8% effect.
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  • 76
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    International Journal of Quantum Chemistry 8 (1974), S. 83-89 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is shown that the turn-over rule which is used to simplify matrix elements between spin-projected Slater determinants may also be used to simplify formation of matrix elements between any orthonormal set of spin-coupled Slater determinants. The coefficients for the spin-coupling may then be chosen freely to reduce the number of important configurations in the secular equation.
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  • 77
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    International Journal of Quantum Chemistry 8 (1974), S. 137-150 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In order to make a better assessment of the distinguishable electron method developed by Kirtman and co-workers, we have applied the method to some two-electron atoms and to H2 and LiH. Our results lend support to the contention held by Kirtman and co-workers that the distinguishable electron method is a practical way of calculating reasonably accurate physical properties.
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  • 78
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    International Journal of Quantum Chemistry 8 (1974), S. 523-537 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this paper we show that with the equivalent transformation Pr = (-1)P(Pσ)-1 the spin function dependent methods such as Slater's method without group theory or Goddard's method with group theory differ only in different antisymmetric requirements from the present Waller-Hartree spin function free method. There exists a one-to-one correspondence between Slater's determinantal wave function and the Waller-Hartree double determinantal wave function. Explicit expressions for the S2 operator, Löwdin's spin projector, matric basis and several different forms of spin-projected functions are given for the Waller-Hartree formalism. The results are compared with other methods including those of Slater, Matsen, Gallup, Goddard and Segal. The differences are quite significant. New spin operators are worked out using creation-destruction operators. A knowledge of group theory is not required in this Waller-Hartree method. We have also shown that the Waller-Hartree method is more convenient than Slater's method with spin functions especially in the evaluation of the functional HΨ/Ψ. The advantages and disadvantages in the use of a linear combination of N! Hartree products and linear combinations of all possible double determinants are discussed. In addition, a formula for the calculation of the Sanibel coefficients C(S, M, i) is obtained.
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  • 79
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method for quantitative comparison of various conformers of cyclic macromolecules in terms of nonbonded interaction energy terms is proposed. The first step in the procedure is an analytical evaluation of a set of Cartesian atomic coordinates consistent with the ring closure condition and prescribed values for internal parameters. A variant of the same technique enables different conformations of the macromolecule to be generated. Nonbonded interactions of the electrostatic, polarization and dispersion type and van der Waals repulsion are calculated using the generated coordinates, empirical bond polarizability data and results of simple molecular orbital calculations. An application of the proposed techniques to the closed symmetric conformation of valinomycin indicates that the macromolecule by itself is somewhat constrained in this state but that its affinity for a potassium ion is very strong - much stronger than the hydration energy of the latter.
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  • 80
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    International Journal of Quantum Chemistry 8 (1974), S. 623-625 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 81
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    International Journal of Quantum Chemistry 8 (1974), S. 857-892 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Multiconfiguration wave functions constructed from contracted Gaussian-lobe functions have been found for the ground and valence-excited states of urea. ICSCF molecular orbitals of the excited states were used as the parent configurations for the CI calculations except for the 1A1(π → π*) state. The 1A1(π → π*) state used as its parent configuration an orthogonal linear combination of natural orbitals obtained from the second root of a three-configuration SCF calculation. The lowest excited states are predicted to be the n π → π* and π → π* triplet states. The lowest singlet state is predicted to be the n π → π* state with an energy in good agreement with the one known UV band at 7.2 eV. The π → π* singlet state is predicted to be about 1.9 eV higher, contrary to several previous assignments which assumed the lowest band was a π → π* amide resonance band. The predicted ionization energy of 9.0 eV makes this and higher states autoionizing.
    Additional Material: 25 Ill.
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  • 82
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    International Journal of Quantum Chemistry 8 (1974), S. 941-950 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Standard sets of Gaussian atomic orbitals (STO-3G, STO-4.31G) are used to evaluate spin-orbit coupling constants in linear molecules (CO2+, NNN) and spin-orbit effects on singlet-triplet transition intensities in formaldehyde. All spin-other orbit effects have been included. In all cases spin-other orbit interactions form a large fraction of the matrix elements. Simple formulae to evaluate spin-orbit one- and two-electron integrals over atomic orbitals are presented. Standard molecular integral programs can be used for the computation of spin-orbit integrals.
    Additional Material: 1 Ill.
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  • 83
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    International Journal of Quantum Chemistry 8 (1974), S. 971-980 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Wave functions which are a linear combination of H2+-type elliptical orbitals are optimized to provide either an upper bound or a lower bound to the H2+ ground state. For the latter, Temple's formula is used. Three criteria are considered to determine the relative accuracy of these wave functions: (i) energy (calculated versus exact eigenvalue); (ii) average error; and (iii) local energy. Although the lower-bound optimized wave functions obtained are the most accurate available for H2+ from approximate wave functions, they are still inferior to the corresponding upper-bound wave functions by criteria (i) and (ii). In particular, using criterion (ii), it is shown numerically that the upper-bound functions are “correct to second order,” while the lower-bound functions are almost, but not quite, “correct to second order.” Despite this, the local energy analysis, criterion (iii), reveals that the lower-bound wave functions can be more accurate than the upper-bound functions in some regions of space, and hence give more accurate values for physical properties sensitive to these regions. Examples considered are the dipole-dipole and Fermi contact interactions.
    Additional Material: 1 Ill.
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  • 84
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    International Journal of Quantum Chemistry 8 (1974), S. 91-95 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The variation of the polarizability of H2+ and H2 with internuclear separation R = 1.6 - R = 2.4 a.u. for H2+ and R = 1.0 - R = 2.0 a.u. for H2 is determined using a variational method suggested by Das and Bersohn. From these data, values of 〈α〉0,J for which nuclear motion due to zero point vibration and centrifugal stretching is taken into account, are calculated at 300°K. The relative percent increases of the motion averaged values compared to the equilibrium values are as follows: 10.50% for H2+ and 6.52% for H2.
    Additional Material: 4 Tab.
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  • 85
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    International Journal of Quantum Chemistry 8 (1974), S. 119-136 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Various floating one-center perturbation schemes are developed for H2+-like molecules. Previous work for the ‘1s’ hydrogen atom approach is extended through third order in the energy. In the molecular puff approach an exact ‘closed form’ solution is obtained for the zeroth-order problem, which corresponds to a double layer molecular puff. Semianalytical results for the first-order correction to the floating molecular puff wave function and for the energy through third order are developed which offer a convenient alternative to previous approaches. Explicit calculations for ground state H2+ show that for R 〉 3aO the ‘1s’ and the more complicated ‘puff’ treatments are equivalent and that neither the ‘1s’nor the molecular puff function is an adequate zeroth-order wave function for the important intermediate values of R. The usefulness of some of these methods in a variety of problems, where one-center zeroth-order wave functions do appear to be adequate, is discussed briefly.
    Additional Material: 2 Ill.
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  • 86
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    International Journal of Quantum Chemistry 8 (1974), S. 73-78 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The analytical expansion self-consistent field method was employed to perform ab initio calculations for the ground states of the rare-earth ions, Tm2+, 4f13, 2F, and Tm3+, 4f12, 3H, (Z = 69). In each case the total number of basis functions used in the analytical expansions was 29, distributed as follows: 10, 8, 5, and 6, for the symmetries s, p, d, and f, respectively. All of the orbital exponents of the basis functions were optimized repeatedly, to the extent of the single-precision computer representation. Values of 〈rn〉 for the 4f orbital of both ions are also presented, for the convenience of experimentalists.
    Additional Material: 4 Tab.
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  • 87
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    International Journal of Quantum Chemistry 8 (1974), S. 97-105 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Static dipole polarizabilities and shielding factors for the 2p open shell atomic systems are presented using coupled Hartree Fock theory in the framework of the Roothaan formalism. Calculations have been performed for the ground as well as for some valence excited states. A variational approach has been adopted for the determination of the first-order perturbed functions. The results are compared with those obtained from the correlated calculations and other techniques. The shielding factor values are in excellent agreement with the theoretical N/Z ratio.
    Additional Material: 1 Tab.
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  • 88
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    International Journal of Quantum Chemistry 8 (1974), S. 839-855 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The general methods of deriving the extended Hartree-Fock equations are described. The rules for going over from the energy expression in the ordinary method of calculation to that in an extended one are reformulated and illustrated. The extended Hartree - Fock equations for berylliumlike atomic systems based on the use of nonorthogonal radial orbitals are given and solved. The numerical values of overlap integrals and total energies are given and discussed.
    Additional Material: 2 Tab.
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  • 89
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    International Journal of Quantum Chemistry 8 (1974), S. 901-913 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The random phase approximation (RPA) or time-dependent Hartree-Fock approximation (TDHF) is reconsidered for the calculation of the dynamic polarizability for atoms. An integral equation which admits a simple numerical treatment is established. The asymptotic approximation for the electron propagator is tested for its applicability by means of comparisons with earlier results.
    Additional Material: 2 Ill.
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  • 90
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    International Journal of Quantum Chemistry 8 (1974), S. 995-995 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 91
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    International Journal of Quantum Chemistry 8 (1974), S. 179-191 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method is given for obtaining the common molecular integrals over generalized gaussian functions: \documentclass{article}\pagestyle{empty}\begin{document}$$ \chi_i = x^{\lambda_i}_i \exp \big\{ - \big(\alpha_i x^2_i + \alpha^{\prime}_i x^{\prime 2}_i + \alpha^{\prime\prime}_i x^{\prime\prime 2}_i\big)\big\} $$\end{document}The present algorithms are expected to be more efficient than those given in earlier work by the same author.
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  • 92
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    International Journal of Quantum Chemistry 8 (1974), S. 201-208 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this paper, we point out how the precision of the LCAO density matrix elements of polymers may affect the computed properties. We propose to use a more adapted approach in order to evaluate these quantities.
    Additional Material: 2 Ill.
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  • 93
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    International Journal of Quantum Chemistry 8 (1974), S. 255-261 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The pair distribution functions evaluated for the 23S state of the helium isoelectronic sequence from the Hart and Herzberg correlated wave functions and those corresponding to the Hartree-Fock approximation are used to determine the shape of the corresponding Coulomb holes. As a consequence of a discontinuity in the Hartree-Fock solution between He and Li+, the Coulomb hole has a different shape for He than for Li+ and the other isoelectronic ions.
    Additional Material: 3 Ill.
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  • 94
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    International Journal of Quantum Chemistry 8 (1974), S. 585-604 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Occupation number representation of the two-dimensional harmonic oscillator and some operator formulae are used in a simple algebraic derivation of complicated integrals. The calculation of full oscillator- and radial integrals of r̂w and exp (\documentclass{article}\pagestyle{empty}\begin{document}$ (iw\hat{\varphi})$\end{document}), where w is an arbitrary positive or negative integer, are performed by an integral transform, leading to a generalized Gauss matrix element. Thus it is possible, because of the back transformation, to derive from one generalized Gauss matrix element all matrix elements which are permitted by the selection rules. Some integrals of r̂w and exp (\documentclass{article}\pagestyle{empty}\begin{document}$ (iw\hat{\varphi})$\end{document}), Laguerre polynomials, and Bessel functions are completely new. For the already known integrals, the mathematical labour is considerably reduced. The relation between the two-dimensional oscillator and the hydrogen atom and their angular momentum properties are discussed. A survey on the various methods applied to the oscillator problem, from complex integration to noncompact Lie groups, and a comprehensive bibliography on this important spectroscopic field are given.
    Additional Material: 604 Ill.
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  • 95
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    International Journal of Quantum Chemistry 8 (1974), S. 755-764 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The difference in the electron correlation between H- and other two-electron atoms is clarified by the introduction of the r12 term in the wave function. By using the expansion of r12, a certain modification of the usual electron correlation factor 1 + Cr12 is introduced and its effectiveness is examined. Calculations are carried out for the ground state and the three lowest excited states (23S, 23P and 21P). The peculiar electron correlation in the ground state of H- is shown by looking at the Coulomb hole for closed- and open-shelf models in comparison with those for other two-electron atoms.
    Additional Material: 2 Ill.
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  • 96
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    International Journal of Quantum Chemistry 8 (1974), S. 777-782 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A virtual orbital transformation is proposed involving pairing of localized occupied orbitals with virtual orbitals. The virtual orbitals are transformed so that each virtual orbital is as “close” as possible to its occupied counterpart, where closeness is the inverse of the particular definition of localization. The appropriate transformation is derived for the special case of Foster-Boys localization, and an illustrative CNDO/2 calculation on HNO is presented. INDO CI results on the series N2, CO, BF indicate that use of this transformation may reduce the number of energetically significant configurations.
    Additional Material: 1 Ill.
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  • 97
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    International Journal of Quantum Chemistry 8 (1974), S. 817-821 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
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  • 98
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    International Journal of Quantum Chemistry 8 (1974) 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 99
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    International Journal of Quantum Chemistry 8 (1974), S. 1-15 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Starting from a knowledge of approximate wave functions of the isolated molecules (or atoms) A and B, a method is proposed to build up a zeroth-order ground state and excited configurations for the complex AB in which the molecular orbitals keep their local significance. The standard Rayleigh-Schrödinger perturbation in this basis provides a decomposition of the zeroth-order interaction energy as a sum of the electrostatic and repulsion energy. In the second order, it is possible to identify the classical dispersion and polarization forces (modified by a term of order S2) and two additional contributions which are linked to the exchange possibility. The intramolecular correlation component is taken into account and compared with the correlation on the isolated molecules. It is moreover suggested that since we work in a rather limited basis set, the perturbed energy of AB must be compared with the unperturbed energies of A and B calculated in a basis including the vacant orbitals on their respective partner. Finally a possibility for going beyond the second order is described.
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  • 100
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    International Journal of Quantum Chemistry 8 (1974), S. 45-60 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Spin-projected one-particle density and spin density matrices are presented as polynomials of suitable unprojected quantities with generalized Sasaki-Ohno coefficients. Thus an explicit form of Harriman's theorems is given. For the two-particle spatial density matrix an expansion in direct products of powers of unprojected residual electron and spin density matrices is given. For these basic matrices of the scheme the variational spin-extended equations are formulated.
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