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  • Digitale Medien  (1.836)
  • 1980-1984  (1.240)
  • 1965-1969
  • 1935-1939  (596)
  • 1890-1899
  • 1870-1879
  • 1840-1849
  • 1980  (1.240)
  • 1935  (596)
  • General Chemistry  (1.486)
  • Computational Chemistry and Molecular Modeling  (333)
  • Bone
Materialart
  • Digitale Medien  (1.836)
Erscheinungszeitraum
  • 1980-1984  (1.240)
  • 1965-1969
  • 1935-1939  (596)
  • 1890-1899
  • 1870-1879
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  • 1
    Digitale Medien
    Digitale Medien
    Springer
    Skeletal radiology 5 (1980), S. 241-246 
    ISSN: 1432-2161
    Schlagwort(e): Fibrous histiocytoma ; Metaphyseal fibrous defect ; Non-ossifying fibroma ; Fibroma ; Bone
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Medizin
    Notizen: Abstract A patient with a benign appearing intraosseous fibrous lesion of the cervical vertebra is presented. The lesion had the histologic features of non-ossifying fibroma (metaphyseal fibrous defect). Because of its atypical location and unusual radiologic appearance, the lesion was diagnosed as a fibrous histiocytoma, a tumor whose histology is similar to non-ossifying fibroma. The literature was reviewed for similar cases located outside the metaphysis of the long bones. Support is given for designating such lesions as fibrous histiocytomas rather than non-ossifying fibromas.
    Materialart: Digitale Medien
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  • 2
    Digitale Medien
    Digitale Medien
    Springer
    Calcified tissue international 32 (1980), S. 123-133 
    ISSN: 1432-0827
    Schlagwort(e): Bone ; Cell kinetics ; Osteoprogenitor cell ; Migration ; Differentiation
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie , Medizin , Physik
    Notizen: Summary The purpose of this work was to provide further knowledge about bone cell kinetics in the metaphysis of the growing long bone. Seventy rats were sacrificed from 1 to 120 h after injection of tritiated thymidine. Autoradiographs of 3 µm thick sections of the proximal tibial metaphysis were studied in a manner which allowed evaluation of labeled cell nuclei as a function of increasing age of metaphyseal tissue. A cell cycle duration study for osteoprogenitor cells was done. Labeled osteoprogenitor cells and osteoblasts first appeared at 1 h post-injection. The great majority of all labeled osteoprogenitor cells and osteoblasts was found within 1 mm of the growth cartilage-metaphyseal junction (GCMJ) at all times, apparently migrating with the moving GCMJ. In contrast, labeled osteoclast nuclei first appeared at 24 h post-injection within 0.3 mm of the GCMJ and remained always with the area of bone surface with which they were first associated, even as the GCMJ migrated away. By 5 days post-injection, the source of new labeled osteoclast nuclei in the metaphysis near the GCMJ was depleted, whereas that for the osteoblasts remained. The existence of two kinetically different, as well as ultrastructurally different, members of the metaphyseal osteoprogenitor cells population is postulated. A cell cycle time of 39±18 h was found for the osteoprogenitor cell population, but has limited meaning. A schema for metaphyseal bone cell movements during longitudinal bone growth is presented.
    Materialart: Digitale Medien
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  • 3
    ISSN: 1432-0827
    Schlagwort(e): APD ; Bisphosphonate ; Bone ; Resorption ; Formation
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie , Medizin , Physik
    Notizen: Summary Dose-related effects of APD on bone metabolism and Ca homeostasis were studied in rats. The experimental approach consisted of longitudinal and cross-sectional observations, aiming at a kinetic interpretation. Bone and cartilage resorption was inhibited within 2–8 days at doses between 0.16 and 16 µmol/kg body weight/day. This was followed by changes in bone apposition that needed at least 23 days for a maximal effect. The time lag created a transient dissociation between resorption and apposition resulting in excess Ca and P retention, adding to increased metaphyseal bone mass. At high doses of APD (≥40 µmol/kg/day) the mineral content of new matrix decreased, associated with impairment of longitudinal growth of long bones. It is concluded that the lower doses of APD inhibited resorption of bone and cartilage, possibly by physicochemical stabilization of bone mineral, whereas the effect on bone apposition was due to a cellular homeostatic mechanism. Inhibition of growth and of matrix calcification, requiring much higher doses, may be due to a direct, toxic effect on bone cells. The modes of action of APD are discussed in relation to EHDP and Cl2MDP.
    Materialart: Digitale Medien
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  • 4
    Digitale Medien
    Digitale Medien
    Springer
    Calcified tissue international 32 (1980), S. 195-199 
    ISSN: 1432-0827
    Schlagwort(e): Bone ; Diabetes ; Insulin
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie , Medizin , Physik
    Notizen: Summary A simple instrument is described which measures the breaking strength of rat bones. The apparatus yields reproducible results and is suitable for use in measuring the strength of bones from both large and small animals. Diabetic rat femurs were more fragile and required less force to break in contrast to those from diabetic rats treated with insulin or normal rats. Daily insulin treatment significantly improved the bone cortical thickness and enhanced their capacity to withstand pressure, although these did not reach the level of the normal controls. The amount of force required to break the bone appears to be related to its cortical thickness and mass.
    Materialart: Digitale Medien
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  • 5
    Digitale Medien
    Digitale Medien
    Springer
    Calcified tissue international 32 (1980), S. 189-194 
    ISSN: 1432-0827
    Schlagwort(e): Bone ; Fluoride ; Strength ; Porosity ; Mineralization
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie , Medizin , Physik
    Notizen: Summary Radiographically normal vertebral bone cylinders from 80 male subjects were tested mechanically by static compression and analyzed for porosity, fluoride and ash content. As a group, they had low fluoride content, suggesting little prior intake, consonent with this geographic area. Nevertheless, increasing levels of fluoride were associated with bulkier bone, less porosity, and less mineral per unit of bone, which in direction though not degree suggested changes similar to those of osteomalacia and opposite from those of osteoporosis without apparent threshold. The higher fluoride hard tissue was weaker in static tests than that with less fluoride, but the increased bulk apparently offset this, resulting in bones of unchanged static strength. Hence, water fluoridation should not alter static bone strength. There has, however, been a recent report suggesting that increased mineralization of bone renders it more brittle and thus more likely to fracture on impact. Therefore, the possibility that fluoridation may increase impact resistance by lessening mineralization can be entertained.
    Materialart: Digitale Medien
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  • 6
    Digitale Medien
    Digitale Medien
    Springer
    Calcified tissue international 32 (1980), S. 229-236 
    ISSN: 1432-0827
    Schlagwort(e): Bone ; Ion influxes ; Calcium ; Phosphate ; Exchange
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie , Medizin , Physik
    Notizen: Summary Quantitative measurements were made of the ion fluxes of calcium and phosphate into and from calvaria (mouse or rat) when clamped in specially designed micro-Ussing chambers. The effects of varying concentrations of calcium were examined on the influx and efflux of calcium and of its counterion, phosphate. A comparable series of experiments was performed with varying phosphate concentrations. Both ions, as their concentrations increased, depressed their own influx, increased their own efflux, and significantly increased the equilibrium concentration, E/K, supported by the calvaria. Similarly, both ions, as their concentrations increased, affected the influx or efflux of their counterion only slightly but did depress the counterion's equilibrium level, E/K, significantly. In spite of these changes it was shown that calvaria effectively buffered the medium at physiological concentrations of calcium and phosphate. The buffering capacity, however, was small, and the balance, E/K, was modified by small uptake or loss of either ion. The small size of the interacting mineral pool was confirmed by direct measurement of the rapidly exchanging fractions of both calcium or phosphate. They were only ∼1% of the total ions present. The significance of these findings is discussed.
    Materialart: Digitale Medien
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  • 7
    Digitale Medien
    Digitale Medien
    Springer
    Calcified tissue international 30 (1980), S. 15-20 
    ISSN: 1432-0827
    Schlagwort(e): Bone ; Osteoclasts ; Macrophage ; Resorption ; Plutonium
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie , Medizin , Physik
    Notizen: Summary Female rats were used to study the kinetics of plutonium transfer from the bone surfaces of the mandibular condyle to osteoclasts and macrophages. This study was made using autoradiographs prepared from plastic sections of the mineralized bones of animals which had been injected with241 Pu citrate. Measurements of the concentration of plutonium in the osteoclasts and macrophages at different times after the injection of plutonium showed that plutonium was concentrated by osteoclasts from bone surfaces and was retained with a half-time of ∼ 70 h. Subsequently, plutonium appeared to be transferred to macrophages. The results showed that plutonium was unlikely to be accumulated by macrophages as a result of their participation in bone resorption.
    Materialart: Digitale Medien
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  • 8
    Digitale Medien
    Digitale Medien
    Springer
    Calcified tissue international 30 (1980), S. 67-71 
    ISSN: 1432-0827
    Schlagwort(e): Alkaline phosphatase ; ATPase ; Bone ; Triton
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie , Medizin , Physik
    Notizen: Summary Extraction with Triton X-100 has proved effective in solubilizing alkaline phosphatase from rat bone particles, whereas ATPase with optimum activity at pH 8 remains attached to the bone particles. The kinetic characteristics of the ATPase activity of the Triton extracts are different from those of the same enzyme attached to bone particles, but the kinetic characteristics of the particle-bound and solubilized alkaline phosphatases are similar. The results suggest that the Triton extracts do not have true ATPase activity and provide a means of separating the ATPase and alkaline phosphatase activities.
    Materialart: Digitale Medien
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  • 9
    Digitale Medien
    Digitale Medien
    Springer
    Calcified tissue international 31 (1980), S. 135-145 
    ISSN: 1432-0827
    Schlagwort(e): Bone ; water compartments ; marker ; methods ; pH ; potassium ; lactate
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie , Medizin , Physik
    Notizen: Summary The concept of fluid compartmentalization in bone has emphasized the need for and lack of suitable methodology for the quantitation of water “spaces” in bone, in particular intracellular water, ICF, and extracellular water, BECF. Over a dozen commonly used marker substances were studied intensively. Small columns of hydroxyapatite crystals were employed to reveal physiochemical interactions with the mineral phase, and isotope distributions in live and dead calvaria (rat pup, and adult mice) were employed to evaluate interactions with the combined organic-inorganic matrix of bone itself. The results were most discouraging. For example, for total water space, only water itself (either by direct weight or by3H2O exchange) is a reliable measure in all instances. All markers studied were passively concentrated or excluded to varying degrees. In the end, it was necessary to measure intracellular space “by difference.” An extracellular marker, polyethylene glycol (14C-, mol. wt. 4000), was incubated with viable calvariae and also with comparable calvariae having lysed cells (0.1% Triton X-100). The intracellular space thus determined by difference agreed well with correlative data obtained on mixed cell-isolates from similar specimens. In neonatal calvariae, the intracellular space was 30% of the total water present; that of adult mouse tibia, 18%; and that of adult mouse calvariae, 14.5%. Measurements of dimethyl-2,4-oxazolidinedione (DMO) distribution in live and lysed calvaria revealed an overall pH differential (inside bone vs. medium) of 0.1 unit or less. Using the best available data for ICF, BECF, and the passive concentrating effects of matrix-K+ interactions, there still remained an unexplained excess of K+ in the BECF.
    Materialart: Digitale Medien
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  • 10
    Digitale Medien
    Digitale Medien
    Springer
    Calcified tissue international 31 (1980), S. 215-223 
    ISSN: 1432-0827
    Schlagwort(e): Bone ; 1,25(OH)2D3 ; 25OHD3 ; Histology
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie , Medizin , Physik
    Notizen: Summary Rachitic rats, maintained on diets with low or normal P contents, were given daily intraperitoneal doses of 1,25(OH)2D3 or 25OHD3 at levels of 100 or 200 ng. Plasma chemistry was measured and the ash content and histological appearance of the bones investigated. Using labeled material it was shown that the dosing levels of 1,25(OH)2D3 employed ensured a higher than normal plasma concentration of that metabolite over the period between doses. 1,25(OH)2D3 was not as effective as 25OHD3 in raising bone ash or reducing the amount of osteoid. The difference between the effects of the metabolites was evident at both dietary P levels, but more marked at the higher P level. In contrast, the metabolites reduced the width of the epiphyseal plate to an approximately similar degree, and this is possibly the reason why there are discrepancies between previous reports of the effectiveness of 1,25(OH)2D3 compared with 25OHD3 or vitamin D3. Dosing with 1,25(OH)2D3 failed to maintain a constant plasma Pi value over the period between doses in animals fed the low P diet.
    Materialart: Digitale Medien
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  • 11
    Digitale Medien
    Digitale Medien
    Springer
    Calcified tissue international 31 (1980), S. 231-238 
    ISSN: 1432-0827
    Schlagwort(e): Magnesium ; Bone ; Calcium ; Parathyroid gland
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie , Medizin , Physik
    Notizen: Summary Calcium homeostasis and bone pathology were studied in weanling rats fed a low (70 ppm) magnesium diet for 2–21 days. The rats developed significant, progressive hypercalcemia after 6 days on the diet. The increase in blood calcium was accompanied by progressive hypoactivity of the parathyroid gland (PTG), as determined by histologic and morphometric analyses. Thus hyperactivity of the PTG could not have been responsible for the hypercalcemia observed. Histologic examination of femora and humeri from magnesium-deficient rats showed progressive subperiosteal hyperplasia, consisting of undifferentiated osteoprogenitor cells and fibrous tissue, after 7 days of deficiency. The presence of unmineralized osteoid tissue in the metaphyses indicated that mineralization was not proceeding normally. The alterations in differentiation of osteoprogenitor cells, together with the failure of mineralization, resulted in significantly lower rates of bone formation (as measured by fluorochrome labeling) in the magnesium-deficient rats. Basophilic cementing lines and inactive osteocytes in the cortices of bones from magnesium-deficient rats indicated that bone resorption was also severely reduced in magnesium deficiency. We postulate that bone magnesium depletion (66% by day 21) has a direct negative effect on osteoblastic and osteocytic activity, and may explain, in part, the decreased responsiveness of bone to parathyroid hormone (PTH) that has been observed in magnesium-deficient animals.
    Materialart: Digitale Medien
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  • 12
    Digitale Medien
    Digitale Medien
    Springer
    Calcified tissue international 31 (1980), S. 261-265 
    ISSN: 1432-0827
    Schlagwort(e): Bone ; blood flow ; microspheres ; fluorine ; strontium
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie , Medizin , Physik
    Notizen: Summary Radioactive microspheres have been used for measuring bone blood flow and the extraction ratios of bone-seeking radionuclides, but we have shown that the technique is not completely valid. Bone uptake of18F and85Sr was compared with that of microspheres simultaneously injected into the heart or aorta of rats and rabbits under a variety of conditions. In single-passage experiments with quick killing to avoid recirculation, attention was focused on the tibiae and femora which could be dissected quickly to avoid post-mortem migration. For the rest of the skeleton, the effect of the latter was minimized by allowing recirculation for 5 min and comparing blood flow determinations in conjunction with a cardiac output measurement. The apparent extraction ratio of18F was variable and always exceeded unity in the single-passage experiments. With recirculation, there were significant differences between the extraction ratios for some bones, and the ratios sometimes exceeded unity. Extraction ratios for85Sr were similarly variable, but lower. When85Sr was compared directly with18F, the relative extraction ratio was 0.8, with little variation between bones or animals. It is concluded that the flux of microspheres entering the vasculature of bone is not representative of blood flow, owing to the removal of some microspheres in pre-osseous capillary beds. Microspheres are therefore not a satisfactory standard for the determination of extraction ratios.
    Materialart: Digitale Medien
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  • 13
    ISSN: 1432-0827
    Schlagwort(e): Ectopic calcification ; 1,25-dihydroxyvitamin D ; hyperphosphatemia ; Bone ; Renal tubule
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie , Medizin , Physik
    Notizen: Summary A 50-year-old Latin American man with tumoral calcinosis presented with hyperphosphatemia (6.62±1.04 SD mg/dl), elevated renal threshold phosphorus concentration (TmP) (7.3 mg/GFR), and 1,25-dihydroxyvitamin D [1,25-(OH)2D] (69 pg/ml) hypercalciuria (239 mg/day), and a high fractional intestinal calcium (Ca) absorption (0.74). Sodium cellulose phosphate therapy (20 g/day) lowered urinary Ca, and partially reduced serum phosphorus (P) and TmP to 5.91±0.63 mg/dl and 6.2 mg/GFR, respectively. Serum 1,25-(OH)120D remained elevated at 58–64 pg/ml. Amphojel therapy (4 oz/day) decreased urinary P to 23±21 mg/day and lowered serum P to 5.75±0.36 mg/dl (P〈0.05). TmP increased to a value of 8.0 mg/GFR while serum 1,25-(OH)2D continued to remain elevated at 53 pg/ml. This case illustrates the probable operation of dual abnormalities in tumoral calcinosis represented by augmented renal conservation of P and an elevation in the circulating concentration of 1,25-(OH)2D.
    Materialart: Digitale Medien
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  • 14
    Digitale Medien
    Digitale Medien
    Springer
    Calcified tissue international 32 (1980), S. 69-76 
    ISSN: 1432-0827
    Schlagwort(e): Bone ; Marrow ; Blood flow ; Microspheres
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie , Medizin , Physik
    Notizen: Summary Blood flow was measured in mature and immature dogs by means of tracer microspheres. Microspheres of 15 µm were found to be the most suitable size in the dog. Total body nonentrapment in the awake, standing dog is likely to be less than 10%. Cortical bone flood flow, devoid of periosteum and marrow, is 2.5 ml/100 g/min in mature dogs and 7.0 ml/100 g/min in immature dogs,P〈0.005. Blood flow in cancellous bone is greater than that in cortical bone in mature (P〈0.001) and immature (P〈0.02) dogs. Flow is different in different regions of a long bone because of different proportions of cortical and cancellous bone, probably because of interrelationships of function (surfaces undergoing remodeling) and, therefore, of energy metabolism and blood flow.
    Materialart: Digitale Medien
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  • 15
    ISSN: 1432-0827
    Schlagwort(e): 1.25 (OH)2D3 ; Fish ; Bone ; Osteoblasts
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie , Medizin , Physik
    Notizen: Summary Female mature eels (300 to 500 g) received one intraperitoneal injection of 1.25 (OH)2D3 (10 µg). Their vertebral bone was compared, 8 h and 24 h after the injection, with vertebral bone of control mature female eels receiving solvent alone (ethanol). Sexual maturation in female eels induces a bone decalcification with hypercalcaemia and hyperphosphataemia. The control eels showed marked osteoclastic resorption and osteocytic osteolysis and the degree of mineralization of the intercellular substance decreased. Injection of 1.25 (OH)2D3 into these female mature eels provoked as early as 8 h : 1) an increase in hypercalcaemia and hyperphosphataemia ; 2) a major conversion of lining cells to osteoblasts and a stimulation of osteoblastic activity with new bone formation ; 3) diminished osteoclastic resorption without changing osteocytic osteolysis or bone matrix mineralization.
    Materialart: Digitale Medien
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  • 16
    Digitale Medien
    Digitale Medien
    Springer
    Calcified tissue international 32 (1980), S. 113-122 
    ISSN: 1432-0827
    Schlagwort(e): Rat ; Bone ; Metaphysis ; Quantitative ; Aging
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie , Medizin , Physik
    Notizen: Summary The purpose of this work was to analyze the proximal tibial metaphysis of the 170 g rat in a quantitative histologic fashion which would allow some relation to tissue age to be established. Stained 3 µm thick tissue sections were analyzed with the aid of a Merz grid on an eyepiece reticule and a light microscope. Tissue mass and cell distribution were studied in all areas. The rate of change in tissue mass during aging of the metaphysis was calculated. Two regions of the metaphysis were identified. One, corresponding to the primary spongiosa, less than 4.45 days of age, is a region of high turnover of hard tissue and high numbers of osteoblasts and osteoprogenitor cells. The other, corresponding to the secondary spongiosa, is a region of relatively low net tissue turnover and low numbers of osteoblasts and osteoprogenitor cells. Osteoclasts were found relatively more uniformly distributed through the metaphysis than were osteoblasts and osteoprogenitor cells. The rate of bone formation in the primary spongiosa is 50 times that found in the Haversian bone of the rib of 5-year-old humans and about 500 times that found at the cortical-endosteal surface of ribs of 5-year-old humans. It is argued that both cell distribution and tissue distribution in the metaphysis support the concept that osteoblasts and osteoclasts, rather than osteocytes, are responsible for the maturation of the metaphysis. The inhomogeneous distribution of both cells and tissue in the metaphysis has definite meaning for the interpretation of findings concerning the incorporation of radionuclides into the skeleton.
    Materialart: Digitale Medien
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  • 17
    Digitale Medien
    Digitale Medien
    Springer
    Pediatric radiology 9 (1980), S. 101-104 
    ISSN: 1432-1998
    Schlagwort(e): Copper ; Bone ; Metaphyseal spurs
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Medizin
    Notizen: Abstract The bone changes in infants with copper deficiency are typified by osteopenia and the symmetrical appearance of sickle-shaped metaphyseal spurs. Four examples are demonstrated and the differential diagnosis is extensively discussed.
    Materialart: Digitale Medien
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  • 18
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The results of calculations of the transition energies and polarization in nucleotide bases performed by the CNDO/S CI method are compared with experimental data for long-wavelength and vacuumabsorption bands. The calculations and the analysis of experimental data testify to the existence of n - π* transitions in the first absorption bands of the bases. The study of double-stranded polynucleotides and DNA hypochromism based on the theoretical electronic characteristics of the bases and perturbation theory is performed. The role of stacking and complementary interactions within the hypochromic effect is cleared up. Two mechanisms for the shift of the fluorescence band maximum are investigated: two-proton transfer along H bonds and excimer formation. The study of H-bond potential curves shows the disadvantage of two-proton phototautomerism in the nucleotide base pairs in contrast to model systems. The possibility of excimer state formation in stacked homo- and heterodimers of nucleotide bases is shown within the extended-Hückel treatment. The nature of excimer minimum for the excited-state potential curve is analyzed.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
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  • 19
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 531-547 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The time-dependent Hartree-Fock (TDHF) equations are derived up to the second order when the system is perturbed by a monochromatic plane wave. The solutions of the equations are subjected to the orthonormalization conditions satisfied by the orbitals. In the equations, these conditions are expressed by the appearing of coefficients λjkn,ε playing the part of Lagrangian multipliers. Relations between the coefficients λjkn,ε are established. These relations are equivalent to the above-mentioned orthonormalization conditions. This equivalence enables us to substitute for the solution of an integrodifferential equation system subject to constraint conditions, that of a free system. The TDHF equations obtained determine the first- and second-order orbital perturbations, which no doubt verify the orthonormalization conditions. These orbitals can be used in the calculation, up to second order, of different nonlinear optical effects.
    Materialart: Digitale Medien
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  • 20
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 596-596 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 21
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 619-629 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Pair correlation in the ground state of the Li isoelectronic sequence is studied through four approximate wave functions which incorporate inter- and intrashell pair correlation. Of these functions, two possess symmetry appropriate to a three-electron system, while two do not. The functions are not variational functions in the usual sense. They are instead fixed linear combinations of products of orbitals and pair functions for the appropriate states of two-electron atoms. They are considered here as zero-order approximations to the exact wave functions, and the corresponding zero-order Hamiltonians are obtained. The simplest of these functions is improved by the introduction of a screening parameter for the “outer” electron. This latter function is found to be a satisfactory compromise between accuracy and simplicity and is proposed for study via higher-order perturbation theory.
    Zusätzliches Material: 2 Tab.
    Materialart: Digitale Medien
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  • 22
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 599-608 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Ab initio calculations of various expectation energies have been made for the reactant and product species in six reactions that involve only small linear molecules. The reactions include fission by hydrogen, addition of hydrogen, exchange of triply bonded atoms, fluorination, and oxygen atom transfer. The change in total electronic energy is not invariably the result of changes in inner shell energy and outer shell σ- and π-electron energies simply augmenting each other, but in several cases there is a complex interplay of opposing effects. This approach gives a different insight into the energetic aspects of changes in bonding from that derived from the concept of shared electron pairs in σ and π bonds together with lone pairs in valence shells. Changes in π-electron energy are shown to be important in a reaction in which neither reactant nor product molecules contain π bonds in the usual chemical sense. While in a reaction in which there is a complete change in the nature of the triple bonds, and hence the π bonding, the change in π-electron energy makes a smaller contribution than either the change in inner shell or the outer shell σ-electron energies.
    Zusätzliches Material: 4 Tab.
    Materialart: Digitale Medien
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  • 23
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 479-483 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: We use a previously proposed variation-perturbation method to calculate the electric polarizabilities and the electric dipole moment at equilibrium nuclear distance of the BH molecule. We obtain 3.56 × 10-24 cm3 for the perpendicular polarizability αxx and 3.22 × 10-24 cm3 for the parallel polarizability αzz. Our result for the electric dipole moment μ0 is 1.734 debye units; there is no reliable experimental result to compare it with.
    Zusätzliches Material: 3 Tab.
    Materialart: Digitale Medien
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  • 24
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 549-586 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The resonance energy of conjugated benzenoid systems is expressed as contributions arising from independent conjugated circuits. The scheme has been applied to numerous very large conjugated systems. In many cases, it was possible to find regularities in the increments for the resonance energy within a family of benzenoid systems as the number of benzene rings is increased.
    Zusätzliches Material: 15 Ill.
    Materialart: Digitale Medien
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  • 25
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 595-595 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 26
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 609-618 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A previously given iterative procedure to improve wave functions is analyzed. Its relationship with other well-known approximation methods is investigated. Hypervirial operators depending on a real parameter are proposed and their connection with the employment of an infinite number of hypervirial relations is analyzed. A way to use formulas that are valid for exact eigenfunctions in the case of approximate functions is presented. Formal results are applied to the harmonic oscillator and hydrogen atom models in order to show their practical utilization.
    Materialart: Digitale Medien
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  • 27
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 651-671 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Ab initio MO calculations, using both minimal (STO-3G) and extended (Roos-Siegbahn) basis sets are reported for the systems methanethiol-imidazole, methanethiol-imidazole-formaldehyde, and methanethiol-imidazole-formamide, which, together with a point-change representation of a long α-helix, form models for the active site of papain. It is shown that the large electric field exerted by the helix in the active-site region is responsible for the presence of the essential residues Cys 25 and His 159 in the form of an ion pair RS- ··· ImH+, which is crucial for a recently proposed mechanism for the catalytic action of the enzyme. Also, an explanation is given for the anomalies in measured pK values for these residues. Detailed studies on the (sub)systems show that minimal basis sets lack the flexibility necessary for describing the type of proton transfer involved. We conclude that α-helices are essential parts of enzymes and that they play a significant role in the catalytic process.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
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  • 28
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 679-687 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A generalization of optimized diatomics-in-molecules method that provides an accurate treatment of overlap integrals is presented. The possibilities of the method to reproduce potential surfaces of the 4B2, 2B2, and 2A1 states of the H3 molecule are investigated. It is shown that satisfactory results can be achieved only for a single state under consideration, but not for the three states simultaneously.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
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  • 29
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 719-724 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Ab initio SCF calculations carried out on the planar cluster CuCl42- suggest that the strong satellites at the high-binding energy side of inner-shell ESCA lines of Cu are due to charge relaxations in the σ-bonding orbitals which mix with Cu 3d. The satellite state with the largest intensity may be described as a one-electron excitation Cu 3d → Cl 3p.
    Zusätzliches Material: 2 Tab.
    Materialart: Digitale Medien
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  • 30
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 975-982 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A modification of the overlap approximation for triplet pair correlation energies is presented. The modification allows the use of either the canonical absolute overlap or the minimum absolute overlap. When applied to the b 3∑u+ state of H2, this approximation reproduces the observed correlation energy to within 0.0002 hartree (or ±3%) for all internuclear distances from 1.3 bohr to infinity.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
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  • 31
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 1039-1041 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 32
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 1042-1042 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 33
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 1069-1074 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Beschreibung / Inhaltsverzeichnis: Le rǒle de la nonadditivité pour l'énergie d'interaction entre trois molécules de LiH a été examiné dans le cadre de la méthode ab-initio-SCF. La partie nonadditive de l'énergie d'interaction est plus importante pour une structure cyclique que pour un trimère linéaire; elle est stabilisante dans les deux cas. La valeur du rapport entre les termes à deux et à trois corps pour des points différents sur l'hypersurface de l'énergie est discutée.
    Kurzfassung: Die Bedeutung der Nichtadditivität in der Wechselwirkungsenergie zwischen drei LiH-Molekülen ist im Rahmen des ab-initio-SCF-Verfahrens untersucht worden. Der nichtadditive Teil der Wechselwirkungsenergie ist wichtiger für eine zyklische Struktur als in einem linearen Trimer; er ist in beiden Fallen stabilisierend. Das Verhältnis zwischen Zwei- und Dreikörperglieder für verschiedene Punkte auf der Energiehyperfläche wird diskutiert.
    Notizen: The role of nonadditivity of the interaction energy between three LiH molecules was investigated within the SCF ab initio framework. The nonadditive part of the interaction energy is more important in the case of a cyclic structure than in a linear trimer, and is stabilizing in both cases. The value of the ratio of three-body and two-body terms for different points on the energy hypersurface is discussed.
    Zusätzliches Material: 1 Ill.
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  • 34
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 1099-1109 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Beschreibung / Inhaltsverzeichnis: Des développments gaussiens complètement optimisés des fonctions hydrogénoïdes de type 1s, 2pz, 3dxy, et 4fxyz ont été pratiquement reproduits par une construction spéciale des paramètres variationnels. L'utilité des fonctions génératrices utilisées est discutée brièvement.
    Kurzfassung: Vollständig optimisierte Gaussentwicklungen wasserstoffähnlicher Funktionen von Typ 1s, 2pz, 3dxy, und 4fxyz sind mittels eines speziellen Verfahrens für die bestimmung der Variationsparameter praktisch reproduziert worden. Der Nutzen der angewandten erzeugenden Funktionen wird kurz diskutiert.
    Notizen: Fully optimized lengthy Gaussian expansions of hydrogenic 1s and 2pz functions have been practically reproduced by generating the variational parameters by means of suitably chosen functions involving only few parameters. Hydrogenic 3dxy and 4fxyz functions have been approximated in a similar way. The usefulness of such generating functions is briefly discussed.
    Zusätzliches Material: 5 Tab.
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  • 35
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 1125-1141 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Beschreibung / Inhaltsverzeichnis: L'approximation HF présentée dans la partie I a été testée par rapport à plusieurs propriétés moléculaires. Trois niveaux d'aproximation différents a, b, et c sont considérés. Des résultats satisfaisants - en comparaison avec des calculs HF “exacts” - sont obtenus avec la base STO-3G et le niveau a. A ce niveau-ci l'erreur dans l'énergie de liaison est de 0.001-0.025 a.u. pour toutes les molécules considérées, qui contiennent jusqu'à six atomes de la première ligne comme par exemple le cyclopentanone (C5OH8). L'erreur dans les énergies de réaction traitées ici est d'environ 4 kcal/mol (l'erreur maximale est de 9 kcal/mol). Les énergies orbitalaires, les moments dipolaires, les charges brutes, les géométries d'équilibres et les barrières de rotation interne sont bien reproduits par notre méthode à tous les trois niveaux.
    Kurzfassung: Die HF-Näherungsmethode, welche im Teil I vorgestellt wurde, wird an einigen Moleküleigenschaften getestet. Drei Näherungsstufen a, b, und c werden untersucht. Zufriedenstellende Ergebnisse - verglichen mit entsprechenden “exakten” HF-Rechnungen - erhält man mit der STO-3G Basis und der Näherungsstufe a. Bei dieser Näherung ist der Fehler in der Bindungsenergie 0.001-0.025 a.u. für alle untersuchten Moleküle, welche bis zu 6 Atome der 1. Reihe enthalten, wie z.B. Cyclopentanon (C5OH8). Der Fehler in den hier behandelten Reaktionsenergien beträgt etwa 4 kcal/mol (der maximale Fehler beträgt 9 kcal/mol). Orbitalenergien, Diplolmomente, Bruttoladungen, Gleichgewichtsgeometrien und Rotationsbarrieren werden durch die Näherungsmethode bei allen Näherungsstufen gut wiedergegeben.
    Notizen: The HF approximation method that was outlined in Paper I is tested with respect to several molecular properties. Three different levels of approximation a, b, and c are considered. Satisfactory results - compared to corresponding “exact” HF calculations - are obtained with the STO-3G basis and the approximation level a. At this level the error in the binding energy is 0.001-0.025 a.u. for all considered molecules which contain up to six first-row atoms as, e.g., cyclopentanone (C5OH8). The error in the reaction energies considered here is about 4 kcal/mol (the maximal error is 9 kcal/mol). Orbital energies, dipole moments, gross charges, equilibrium geometries, and barriers to internal rotation are well reproduced by the approximation method at all three levels.
    Zusätzliches Material: 5 Ill.
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  • 36
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 995-1006 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The influence of side-chain disorder on the electronic structure of proteins has been investigated in the case of polypeptides containing two or three different amino acid residues. It has been found that due to the different potentials of different side-chain groups, the original valence and conduction bands of the homopolypeptides are split into narrow bands. The comparison of the densities of electronic states in simple homopolypeptides and in composite polymers shows that new forbidden regions in the energy spectrum of proteins may develop. The consequences of these effects for the semiconductive properties of proteins are discussed.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
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  • 37
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 1031-1037 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: In a previous paper, a scheme of integral approximation was proposed, in which a large number of two-electron integrals containing a certain kind of orbital pairs, i.e., weakly related pairs, can be neglected. A new criterion for partitioning orbital pairs into two groups, i.e., strongly and weakly related pairs, is introduced in order to allow for neglect of more integrals without sacrificing the accuracy of a computation. Test calculations on the BH3—C2H4 complex show that by the use of the new version, results of roughly the same accuracy as was obtained by the old version is obtained by retaining 80% of the integrals used in the old version. This kind of saving is more significant for larger molecules. For example, in a calculation on Cu-porphine with 203 CGTO'S, the revised version will require about 2.0 × 106 integrals, while the original version will require about 4.5 × 106. And these two approximate calculations are expected to give the results of roughly the same accuracy.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
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  • 38
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Cooperative phenomena may be involved in the biological effects of magnetic fields (H), since its effects on isolated atoms or ions, at room temperature, are very weak. It is suggested that interactions at the social level can considerably increase the efficiency of H in orienting the displacements of animals. This effect is discussed with a simple mathematical model inspired on superparamagnetism. In case of very weak interactions of H with isolated animals, it suggests that orientation could only be made visible through cooperativity at the social level. These results are generalized to other physical stimuli and effects, leading to the concept of cooperative sensory response, i.e., a group response to an external physical agent even when its effect on isolated members of the group is undetectable.
    Zusätzliches Material: 1 Ill.
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  • 39
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Beschreibung / Inhaltsverzeichnis: En déterminant les paramètres des jeux de base dans des environnements moléculaires par d'autres critères que l'énergie totale, il est démontré qu'une généralisation de la base pour des fragments moléculaires peut ětre obtenue, dans laquelle les propriétés géométriques et celles de la structure électronique sont prédites considérablement mieux qu'avec des bases de taille semblable. Comme premier pas dans le développement d'une série de bases avec une flexibilité et une précision de plus en plus prononcée, on a construit plusieurs jeux de base de type simple zéta avec une contraction gaussienne pour chaque orbitale de base. Les meilleures de ces bases donnent des propriétés géométriques et électroniques pour une série de molécules organiques avec'une précision meilleure que celle obtenue par la base correspondante de type STO-2G et semblable dans la plupart des cas à STO-3G. En outre cette base peut ětre utilisée soit avec des gaussiennes cartésiennes, soit avec des gaussiennes sphériques flottantes.
    Kurzfassung: Durch eine Bestimmung von Basissatzparametern in Molekülumgebungen mit anderen Kriterien als der Gesamtenergie wird gezeigt, dass eine Verallgemeinerung des Molekülfragmentsbasissatzes erhalten werden kann, mit welchem geometrischen und Elektronstruktureigenschaften beträchtlich besser als mit anderen Basissätzen ähnlicher Grösse vorhergesagt werden können. Als erster Schritt in der Entwicklung einer Reihe von Basissätzen mit sukzessiv grösserer Flexibilität und Genauigkeit werden mehrere Basissätze von Einzelzetatyp durch eine Gauss'sche Kontraktion für jedes Basisorbital konstruiert. Mit den besten dieser Basissätze werden geometrische und elektronische Eigen-schaften für eine Reihe von organischen Molekülen mit besserer Genauigkeit als dem entsprechenden STO-2G Basissatz und in vielen Fallen ähnlich dem STO-2G Satz erhalten. Weiter wird gezeiget, dass dieser Basissatz mit sowohl Cartesischen als fliesseden sphärischen Gaussfunktionen vereinbar ist.
    Notizen: By determining basis set parameters in molecular environments using other criteria than total energy, it is shown that a generalization of the molecular fragment basis can be obtained in which calculated geometric and electronic structural properties are predicted substantially better than with other basis sets of similar size. As a first step in the development of a series of basis sets having successively greater flexibility and accuracy, several single-zeta basis sets are created, using a two-Gaussian contraction for each basis orbital. The best of these basis sets produced calculated geometric and electronic properties for a series of molecules that model a wide variety of organic molecules that are of better accuracy than the corresponding STO-2G basis, and similar in most cases to STO-3G. In addition, the basis set is shown to be applicable in either a Cartesian Gaussian basis or a floating spherical Gaussian basis.
    Zusätzliches Material: 1 Ill.
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  • 40
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 1111-1123 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Beschreibung / Inhaltsverzeichnis: Une méthode est proposée, qui réduit considérablement le travail numérique dans un calcul HF en réduisant le nombre d'intégrales à deux électrons qui doivent ětre calculées. Les procédés suivants sont utilisés: (i) la densité électronique est approximée par un petit nombre de fonctions pour la partie de Coulomb de la matrice HF; (ii) cette densité approchée est modifiée pour améliorer son potentiel; (iii) dans la partie d'échange une fonction de base χ est remplacée par une fonction \documentclass{article}\pagestyle{empty}\begin{document}$ \tilde \chi $\end{document} avec un nombre moindre de lobes gaussines; (iv) l'érreur causée par ce remplacement-ci est réduite par une modification des densités \documentclass{article}\pagestyle{empty}\begin{document}$ \tilde \chi _i \tilde \chi _j $\end{document} dans les intégrales d'échange. Le temps de calcul pour les intégrales est réduit par un facteur 6 pour des molécules contenant cinq atomes de la première ligne comme par exemple CF4, si l'on utilise une base 7S/3P contractée à (5, 1, 1/3). Le temps augmente approximativement avec n3, si n est le nombre de lobes gaussiens.
    Kurzfassung: Eine Methode wird vorgeschlagen, welche den numerischen Aufwand von Hartree-Foch Rechnungen dadurch verringert, indem die Zahl der zu berechnenden Zweielektronenintegrale reduziert wird. Dabei werden folgende Konzepte verwendet: (i) Zur Berechnung des Coulombanteils der HF Matrix wird die Elektronendichte durch wenig Funktionen approximiert. (ii) Die approximierte Dichte wird so modifiziert, daß ihr Potential verbessert wird. (iii) Zur Berechnung des Austauschanteils wird eine Basisfunktion χ durch eine Funktion \documentclass{article}\pagestyle{empty}\begin{document}$ \tilde \chi $\end{document} ersetzt, welche weniger Gauss-lobes enthält. (iv) Der dadurch hervorgerufene Fehler wird durch eine Änderung der in den Austauschintegralen vorkommenden Dichten \documentclass{article}\pagestyle{empty}\begin{document}$ \tilde \chi _i \tilde \chi _j $\end{document} reduziert. Für Moleküle, welche 5 Atome der 1. Reihe enthalten, wie z.B. CF4, wird die Rechenzeit für den Integralteil um den Faktor 6 reduziert, wenn eine 7S/3P Basis kontrahiert zu (5, 1, 1/3) verwendet wird. Die Integralzeit nimmt etwa mit der 3. Potenz der Zahl der Gauss-lobes zu.
    Notizen: A method is proposed that reduces the computational effort of HF calculations considerably by reducing the number of two-electron integrals that have to be calculated. The following concepts are used: (i) approximation of the electron density by only few functions for the Coulomb part of the HF matrix; (ii) modification of this approximate density, to improve its Coulomb field; (iii) in the exchange part, a basis function χ is replaced by a function \documentclass{article}\pagestyle{empty}\begin{document}$ \tilde \chi $\end{document} consisting of fewer Gaussian lobes; (iv) the error caused by this replacement is reduced by a modification of the densities \documentclass{article}\pagestyle{empty}\begin{document}$ \tilde \chi _i \tilde \chi _j $\end{document} in the exchange integrals. The computation time of the integral part is reduced by a factor 6 for molecules containing five first-row atoms as, e.g., CF4, if one uses a 7S/3P basis set contracted to (5, 1, 1/3). The integral time increases roughly with n3, if n is the number of Gaussian lobes.
    Zusätzliches Material: 3 Tab.
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  • 41
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980) 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
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  • 42
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 3-9 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A hierarchy of necessary conditions that an exact density matrix of a pure state or an ensemble has to satisfy is derived, namely the hermiticity of certain operators F(k). For k = 1 this reduces to the well-known Hartree-Fock condition. It is then shown that the kth set of conditions is equivalent to stationarity of the energy with respect to unitary k-particle transformations. k-Particle generalizations of Hartree-Fock theory are then discussed both in the spirit of k-particle pseudoeigenvalue equations and in the framework of a Newton-Raphson-type constructive scheme.
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  • 43
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 275-280 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The binding energy spectra for the valence orbitals of hydrogen chloride have been obtained using the binary (e,2e) method at 1200 eV. The strength of the innermost valence orbital (4σ) is severely split among several ion states in the energy range 25 to 41 eV. The measured cross sections are compared with results of calculations using contracted Gaussian basis sets of double-zeta quality, and with a one-particle Green's function calculation.
    Zusätzliches Material: 1 Ill.
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  • 44
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 307-310 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The charge exchange process in the intervalence (mixed-valence) system is interpreted in terms of the nonstationary state mechanism which is a well-known approach for rationalizing the molecular tautomerism process. The two kinds of processes are viewed in a close analogy in the sense that both involve a pair of near-degenerate levels in a double-well potential. However, a comparison is made between the two cases to demonstrate that an electron moves not only faster but also farther in distance than a nucleus does.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
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  • 45
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Traditionally, the calculation of the vibrational spectra of molecules involves at one point or another a numerical differentiation procedure. Such a method has some serious drawbacks both in efficiency and in accuracy. In this paper, an alternative method based on linear response theory is presented. The second derivative of the ground-state energy is expressed in terms of the electron density response matrix by means of perturbation theory. The unperturbed wave functions are obtained from the Hartree-Fock equation. First-order perturbation theory applied to this equation leads to the Hartree-Fock linear response. As an illustration of this method the vibrational frequency of a H2 molecule is calculated. The result is 1.348 × 1014 Hz as compared to the experimental value of 1.319 × 1014 Hz. This method is also applicable in the calculation of the phonon dispersion curves of solids.
    Zusätzliches Material: 1 Tab.
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  • 46
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 393-396 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A brief account of a quantum chemistry literature data base (QCLDB) is described, which contains the key information of about 2000 papers of ab initio calculations of atoms and molecules published in 1977-1979. The QCLDB is stored in a computer and can be sorted and rearranged into author and substance indices. Selection of the items for each paper in a computer-readable data base is discussed.
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
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  • 47
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 409-419 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Metal chelates [(C2H2X2)2M]n with ligating atoms X = NH, O, S and central atoms M = Be2+, Mg2+, Ni2+, Zn2+ (n = 0, ± 2), and M = Li+, Cu+ (n = ± 1, -3), have been studied in our Laboratory for some years by ab initio calculations. In this article it is shown that certain features of the complexes are the same for all the different metals in our series. These features include a drastic reduction of the energy gap between unoccupied and occupied orbitals, when electrons are added to the positively charged complexes. This change of the energy gap is shown to be an effect of the ligand dimer [(C2H2X2)2]n. But this dimer can only exist when a positive ion, e.g., a metal ion, forms a bridge between the two monomers. The reduced energy gap implies a strong bathochromic shift of the electronic spectrum and low electrical resistivity.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
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  • 48
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 457-462 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The photoisomerization of imine compounds is studied in terms of an ab initio MO CI calculation. The potential curves of the syn-anti isomerization via the rotation and the inversion are examined for benzaldimine. It is suggested that the photoisomerization is initiated through the rotation around the C—N bond in both singlet and triplet states. The ease of the photoisomerization is found to be determined by both the conformation of phenyl ring in the ground state and the energy difference of vertically excited states between two isomers.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
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  • 49
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 493-500 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: To aid in designing new therapeutic iron chelating agents, the mechanism of iron binding to prototypic heterocyclic carboxaldehyde thiosemicarbazones has been studied. Based on molecular orbital and spectroscopic studies, iron (II) is found to bind in a covalent manner, while iron(III) seems to interact ionically. However, with both iron(II) and iron(III), chelate formation is dependent on charge interaction between the metal and the coordinating atoms of the ligand.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
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  • 50
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 515-519 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The potential-energy curves for the movement of proton along the hydrogen-bond direction were calculated for the parent and cations produced from the β- decay of pyridine-pyrrole labeled by tritium (3H) or carbon-14(14C). For all cations the double minimum potential is predicted to be formed, and the activation energy for the proton transfer from one well to the other is about 10.0 kcal/mol, which is much lower than that in the (NH2—H—NH2)+ ion. A positional effect of nuclear transformation is scarcely expected in 3H β- decay, whereas a slight positional effect may be expected in 14C β- decay.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
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  • 51
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 533-537 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A theoretical study has been made on the translational or “rattling” motion of homonuclear diatomic molecules encaged in β-quinol clathrates. By the use of an adjustable parameter for the van der Waals radius, experimental results have been explained fairly well.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
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  • 52
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 501-508 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The problem of the existence of a prostaglandin (PG) receptor is still controversial, but it seems to be clear that the main action of the PGs concerns the interface of the cellular membrane (which has a predominantly lipid character) and the extracellular liquid (which mainly consists of water). Also especially in the case of the exogenous PGs, the transport of these substances in the organism in influenced by the hydrophilic-hydrophobic properties of the reactive molecules. These properties can be estimated by MO studies using a solvation model and a semiempirical method of calculation. This paper is concerned with the molecules of PGA1 and PGE1. MO studies were performed for these molecules with the CNDO/SW method in order to calculate ionization potentials, dipole moments, and molecular polarizabilities. With these computed molecular properties, the electrostatic and van der Waals interactions with water and octanol molecules are evaluated and compared within the framework of the original model. This study allows the differentiation of the hydrophilic-hydrophobic character of the PGs investigated and the comparison of the results with experimental data.
    Zusätzliches Material: 5 Ill.
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  • 53
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 189-191 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
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  • 54
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 607-613 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The range in ordinary space of a defect in a solid, polymer, or a large molecule is an important parameter in many physical and chemical situations like, e.g., substitutional and interstitial impurities in ionic crystals, deep and shallow energy levels in semiconductors, core holes in systems studied by photoelectron spectroscopy, and hydrogen in metals. Both the electronic structure and the lattice of the host molecule or solid are normally influenced by the defect, and it is desirable to treat, as far as possible, these two aspects together. An explicit procedure for investigating the degree of localization is proposed that is based on the direct calculation of Wannier functions and partitioning technique.
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  • 55
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 619-623 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Exciton transfers in the two-dimensional and spin-canted antiferromagnet (C2H5NH3)2MnCl4 were studied by investigating the absorption spectra 6A1g → 4T2g(4D) of Mn2+. A magnon side band (exciton-magnon simultaneous excitation) which has an anomalous shape with the cutoffs at the low-energy as well as the high-energy sides was observed. This anomalous shape could be reproduced in calculation as magnon side band, considering both the intersublattice and intrasublattice exciton transfers. From the analysis of this band shape, the magnitudes of the intersublattice and intrasublattice exciton transfers are estimated to be 10.2 and 6.8 cm-1, respectively. In the case of simple antiferromagnets without spin canting, the intersublattice exciton transfer process is forbidden because of the spin angular momentum. However, in the case of (C2H5NH3)2MnCl4, the prohibition of the intersublattice exciton transfer is removed by the canted-spin arrangement.
    Zusätzliches Material: 3 Ill.
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  • 56
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 695-708 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A new method has been proposed for calculating the Gaussian matrix elements of the interaction operator represented by an arbitrary degree of interelectron distance X12ρ. The method is based on the expansion of two-electron integrals as the sum of one-electron integrals which in turn admit compact operator representation in terms of confluent hypergeometric functions. The generating differential operator has been shown to be related to the modified Hermitian polynomials. The standard structure of the special functions encountered in this approach is useful in studying the analytical behavior of the integrals and makes it possible to obtain for these integrals recurrence relations, direct algebraic expressions in the forms of finite sum of confluent hypergeometric functions, integral representations, and asymptotic properties. Unlike the usual methods based on integral transformation of the interaction operator, the proposed approach has a wider field of application, and in addition, leads to compact and convenient analytical expressions. The idea of using differential properties of integrals to simplify the integrand structure gives the proposed approach a certain resemblance to that suggested by Boys but not developed in detail in his pioneer work.
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  • 57
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 775-782 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Properties of Hückel parameters are investigated by using a mapping concept. The mapping is constructed by means of the Linderberg relation. No efforts are made to get a numerically correct description of the Hückel parameters.
    Zusätzliches Material: 1 Ill.
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  • 58
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 797-810 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The performance of the MINDO/3 method has been evaluated in simple heteroatomic molecules that are representative of several important biological systems. Molecular geometries are accurate to within 0.04 Å for bond lengths, and 3° for most bond angles. Dipole moments and charge distributions are estimated satisfactorily, and ionization potentials are predicted to an accuracy of 0.5 eV. The method is less accurate in estimating the ionization of some upper level σ orbitals. The overall evaluation shows that MINDO/3 provides a good description of the geometries and electronic properties of the molecules studied. The results of MINDO/3 calculations in several other chemical systems are also reviewed.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
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  • 59
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 841-866 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Spin functions that are compatible with orbital ordering and geminal antisymmetry conditions are investigated. It is shown that two widely used classes of spin functions, namely, the spin-bonded functions and Yamanouchi-Kotani (or, equivalently, Gelfand-Tsetlin) functions possess these properties. The relationship of the latter with Young-Yamanouchi spin functions is also outlined using graphical techniques of spin algebras. These techniques are also used to rederive the Hamiltonian matrix elements between spin-bonded functions and to show the relationship among the various schemes used in this case.
    Zusätzliches Material: 14 Ill.
    Materialart: Digitale Medien
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  • 60
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 1109-1131 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A theorem is presented that characterizes approximate states and truncated operator manifolds associated with self-consistent approximate propagators. This theorem establishes a natural relationship between Hermiticity, stationarity, nonredundance and completeness of operator manifolds, model time evolution, and the vacuum condition. For the case of the polarization propagator we describe algorithms by which we can construct states and manifolds that satisfy this theorem and the vacuum condition.
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  • 61
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 1165-1173 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: An exchange-correlation potential model to be used in connection with the multiple scattering method is presented. Retaining the main advantages of the multiple scattering method with the Xα potential, particularly its low computational requirements, this new formalism does not require any adjustable parameter. Test calculations on the NiF64- system are reported and compared with experimental and ab initio results.
    Zusätzliches Material: 1 Ill.
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  • 62
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 1405-1413 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Semiempirical MO calculations of the self-consistent charge and configuration (SCCC) method are reported for the acetonitrile-metal solvated species (CH3CN)xMn+, where M = Be2+ and Mg2+. Comparison of the delocalization energies for various chemical structures x = 1, 2, 3, 4, 6 leads to an expectation of a tetrahedral structure for the Be2+ species and an octahedral structure for the Mg2+ species. The electronic nature of the donor-acceptor interaction is also discussed.
    Zusätzliches Material: 8 Tab.
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  • 63
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 1465-1472 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Analytical formulas are given for the orbital contributions to two-electron properties such as 〈r12n〉, with n = -2, -1, 1, 2, 3, and 4, for atomic systems in which orbitals are expanded as linear combinations of Gaussian functions. Numerical values for all possible contributions in the atoms Li to Ne have been calculated at the Hartree-Fock level. These quantities are compared and discussed to show what kind of information can be obtained from such quantities. The influence of the basis set size has also been considered.
    Zusätzliches Material: 3 Tab.
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  • 64
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 1485-1487 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
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  • 65
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 709-713 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Using a modified form of Sharma's method for the expansion of a Slater-type orbital in spherical harmonics about a displaced center, a general expression for the overlap integral between two orbitals is derived that is equivalent to that given by Sharma. By use of a simple kind of “computer algebra” this expression is developed here into a formula that is equivalent to earlier known ones and may have computational advantages when the generated formula coefficients are stored. This method is capable of extension to more complicated integrals.
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  • 66
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 891-904 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: This paper reports some theoretical studies of PGA1 using conformational and molecular orbital techniques. The conformation energy (CE) calculations, using empirical potential-energy functions, for intrinsic torsional rotations around C12—C13 (θ), C7—C8 (Ψ), and C14—C15 (φ) show a number of energy minima. The relative value of the CE for these minima ranges from 4.09 to 8.01 kcal/mol. An additional rotation around C4—C5 (χ) giving “twist” to the carboxyl chains lowers the CE value by 2-3 kcal/mol and a conformation with CE value 2.39 kcal/mol less than crystallographic one is obtained. The interchain interaction energy showed changes with conformations. No significant change in the interchain interaction energy was observed due to “twist” in the carboxyl chain. The isopotential mapping study demonstrated the probable ionic binding site near the carboxyl and the ring (O9) oxygens. Conformational and molecular orbital results are discussed in the light of the reduced abortifacient potency of PGA1 with respect to PGF2α and the possible role of Ca2+ ions in this action.
    Zusätzliches Material: 5 Ill.
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  • 67
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 1157-1163 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The transformation of two-electron integrals from an atomic orbital basis to a symmetry orbital basis is a straightforward procedure, but becomes a time-consuming process when the system has high symmetry. In the conventional transformation algorithm, the number of multiplications is proportional to the fifth power of the basis size. To reduce the computer time, a new transformation algorithm is proposed. In this method, the number of multiplications for the transformation is proportional to the fourth power of the number of atomic orbitals in an equivalent orbital group. A new transformation program has been completed and tested against the conventional n5 method. The present method may be regarded as extension of Almlöf's method to any molecular point group. The program cuts the CPU time for the transformation to one-third in calculations for C4H8 and NiF6. This reduction is quite significant for large systems having high symmetry.
    Zusätzliches Material: 2 Tab.
    Materialart: Digitale Medien
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  • 68
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Double-helical polynucleotide conformations, poly(dA)·poly(dT), poly(d(A-T))·poly(d(T-A))·poly(dG)·poly(dC), and poly(d(G-C))·poly(d(C-G)) are analyzed by the atom-atom potential method. The energy optimization is carried out in the space of eight independent geometric parameters using analytical procedures for the constraints, taking into account the flexibility of the β-D-deoxyribose rings. At the first stage, the full screening of atomic partial charges was assumed. The structures of the calculated B and the A forms of DNA are characterized by low energy and absence of short contacts; the dihedral angles are near the average values in the monomers. With the typical energy difference of 3-5 kcal/mol nucleotide pairs in all cases, the B form is more preferable as compared to the A form. At the final step the effect of the Coulomb term is evaluated for poly(dA)·poly(dT) using various values of the effective dielectric constant (ε = 28, 24, 20, 18, 14, 12, 10, 8, 6, 4, and 1). If ε ≤24, the energy optimization leads A to B. We discuss the stereochemical details of the intermediate conformations on the A-B path and hypothesize the nature of stability of the A and the B forms and the mechanism of the A-B transition.
    Zusätzliches Material: 3 Tab.
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  • 69
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 377-398 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The energy of (H2O)3 has been calculated for 29 geometrical configurations of the trimer using the SCF LCAO MO method and extended as well as minimal basis sets of Gaussian functions. For two configurations two intermediate basis sets have also been tested. The results show the nonadditive component of the interaction energy to be small. They also indicate that fairly reliable results for the trimer can be obtained using minimal basis sets and the counterpoise method to eliminate the basis set superposition error. The nonadditive contribution to the interaction energy is shown to be mainly due to the long-range induction interaction.
    Zusätzliches Material: 7 Ill.
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  • 70
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 459-465 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: We present two identities that permit a simplification of some lengthy derivations with spherical harmonics. Examples of their use are given.
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  • 71
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The practical value of a wave function derives from its ability to estimate or predict the chemical and physical properties of the electronic structure which it describes. Reliability is defined as a property to be evaluated on the basis of (i) the magnitude of the difference between the measured and calculated values of the observable together with (ii) the sign of the difference, (ii) the number and nature of observables correctly estimated, and (iv) the number and type of electronic structures that are correctly estimated. Systematic statistical comparison implies the existence of both internally consistent sets of wave functions for homologous series of molecules and their corresponding experimental values together with reliable error estimates. The most complete data base currently available for comparison is the spectroscopic constants for the first and second row diatomic hydrides. Utilizing appropriate statistical comparison techniques, four approximations (CEPA, PNO-CI, GTO-SCF, and STO-SCF) are compared among themselves and against experimentally measured values. The CEPA approximation yields differences from experiment that approximate a normal error distribution, while the other approximations show systematic departures from experiment. Two values, ωe and ωeχe, for SH exhibit differences large enough to cast doubt upon the calculated value, the experimental value, or both.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
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  • 72
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 415-428 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The Fock generating function method is employed for the separation of spin variables into two-particle transition density matrices. Their spatial components introduced by McWeeny are expressed through Schrödinger's coordinate wave functions. Some nontrivial integral relations between these components and the charge and transition spin density matrices are obtained. The interrelation between the mentioned spatial components and the Matsen-Poshusta symmetrized density matrices of an arbitrary spatial function is found.
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  • 73
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980) 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 74
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 725-736 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The SCF theory of multiplet monodeterminantal states is described from a comprehensive viewpoint. In this context, the formalism and derived theorems are developed, as well as the description of a SCF closed-shell-like structure, namely the hypermultiplet. Numerical applications are discussed taking as a model the H2O molecule and its first positive ion. Wave functions of double ζ-quality, with computed molecular properties of 16 states are given.
    Zusätzliches Material: 3 Tab.
    Materialart: Digitale Medien
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  • 75
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 759-774 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The Coulomb correlation hole distribution function has been computed with respect to various reference centers in the HCN molecule, using standard SCF+CI type wave functions. The extent to which statistical correlation between unlike-spin electrons is introduced into an SCF wave function through the inclusion of configuration interaction has been assessed by an examination of the range and depth of such holes, and compared with the behavior of analogous Fermi distribution functions. Our results show that the range of Fermi correlation is consistently longer than that of the corresponding Coulomb correlation.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
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  • 76
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The four-center nonplanar electron repulsion integrals over 1s Slater-type atomic orbitals are considered by a numerical Fourier-transform method. It is shown that the highly oscillating integrand appearing in the Fourier inversion formula could be successfully treated by using Tchebyscheff quadrature. The resulting formulas are thoroughly discussed with particular emphasis on their numerical features and convergence properties. It follows that the aforementioned integrals may be calculated with a good accuracy with a moderate amount of computing time.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
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  • 77
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: This work describes the investigation of the space organization of DNA compact forms and DNA-protein complexes by the small-angle x-ray scattering method. A plane texture was disclosed in dehydrated DNP films. Compact DNA particles formed in the presence of poly(ethylene glycol) reveal ordered structures having a periodicity of 84 Å. Various morphological forms of crystals of CTA-DNA were used to obtain small-angle x-ray patterns of the single-crystal type.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
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  • 78
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 833-844 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Within the framework of the nonrelativistic Schrödinger equation, the Coulomb field case is used to assess the range of validity of the Thomas-Fermi statistical theory of atoms. In particular, attention is focused on (a) the x-ray scattering factor, which is the Fourier transform of the electron density; and (b) the momentum density. In each case the predictions of the statistical theory are compared with the exact results for the Coulomb potential. These can conveniently be calculated using earlier work of Fock. Some assessment is also made of the accuracy of the statistical approximation for the kinetic energy density; this is of interest in connection with the density functional approach. Finally, some brief comments are made on the relation between the self-consistent Thomas-Fermi method and the Hartree theory for atoms.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
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  • 79
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 915-930 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The theory of vibrations of a composite particle when vibrational amplitudes are not constrained to be small according to the Eckart conditions is developed using the methods of differential topology. A global classical Hamiltonian appropriate for this system is given, and for the case of the molecular vibration-rotation problem, it is transformed into a global quantum Hamiltonian operator. It is shown that the zeroth-order term in the global Hamiltonian operator is identical to the Wilson-Howard Hamiltonian; higher-order terms are shown to give successively better approximations to the large amplitude problem. Generalized Eckart conditions are derived for the global classical Hamiltonian; the quantum equivalent of these conditions along with the quantum equivalent of the Eckart conditions are given. The spectrum of the global Hamiltonian operator is discussed and it is shown that the calculation of the vibration-rotation energy states of the system reduces to the same straight-forward procedure, the solution of a secular determinant, as was carried out for the Wilson-Howard Hamiltonian at a later time by Nielsen.
    Materialart: Digitale Medien
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  • 80
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 955-968 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Molecular polarizabilities are computed using ab initio SCF wave functions and second-order perturbation theory with special attention given to the use of a shifted denominator. Rather small basis sets are used, in order to obtain reasonable values at a reduced cost. Results are presented for H2, CO, H2O, C2H4, OCS, C6H6, Cl2, Br2, I2.
    Zusätzliches Material: 5 Tab.
    Materialart: Digitale Medien
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  • 81
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 983-993 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A mathematical model to relate order and rotational motion in lipid hydrocarbon chains in biological membranes is proposed. Schrödinger equations with suitable potential functions for C—C rotations in lipid hydrocarbons chains have been solved to obtain wave functions characterizing these motions. For a free chain a threefold potential function has been assumed. The effect of collisions between neighboring chains in a membrane is considered by including another term (δ function) in the potential function.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
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  • 82
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980) 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 83
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The individual absorption spectra of various ionic and tautomeric species of some derivatives of nucleic-acid components have been determined by computer handling of the summary spectra of these compounds measured at different pH values. These individual spectra have been decomposed into separate bands represented by log-normal curves and corresponding to different electronic transitions. Using the parameter system calculated earlier for the molecules of the vitamin B6 family, the calculation of the electronic spectra and electronic structure of various ionic and tautomeric species of the molecules studied have been carried out in the π-electron approximation. These properties have also been calculated by the all-valence electronic method CNDOS. The calculated results correlate well with both approximations and with our experimental spectral data. The localization of the molecular electronic excitation studied on the transition to the S1 and T1 states is considered in connection with the reactivity in these states.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
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  • 84
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 895-905 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A partitioning of the molecular Hamiltonian into the occupied and virtual orbital spaces and their orthogonal complement is introduced and used to develop a perturbation expansion of the exact ground-state energy relative to the Hartree-Fock energy computed using an incomplete basis set. The leading perturbation corrections to pair energies due to using the incomplete basis set are considered in detail. Summations of certain classes of pair contributions are discussed and a resummed correction is obtained.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
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  • 85
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 931-942 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The energy levels and perturbation expansions for the expectation values of arbitrary powers of position for a perturbed Morse oscillator are obtained by application of the hypervirial and Hellmann-Feynman theorems, solely in terms of the unperturbed energy. We obtain expressions for the first-order corrections for (1 - e-aq )m for 4 ≤ m ≤ 8 and the expressions to second and third order for the quartic perturbation. A numerical application to the CO molecule is made.
    Zusätzliches Material: 9 Tab.
    Materialart: Digitale Medien
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  • 86
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 969-974 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: An ab initio Hartree-Fock-Slater procedure was applied to the calculation of the electronic structure of polysulfanes, H2Sn (n = 1-4) and the ions HSn- and Sn2-. Charge densities, overlap populations, and deprotonation energies are calculated; the latter appear well correlated with the first and second acidity constants.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
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  • 87
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 1143-1166 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Beschreibung / Inhaltsverzeichnis: Nous prouvons par des méthodes géométriques élémentaires et dans le cadre de l'approximation de Born-Oppenheimer, que quand les noyaux d'une molécule sont dissociés en amas séparés dans l'espace, les énergies moléculaires discrètes tendent vers la somme des énergies des sous-systèmes isolés. Nos méthodes montrent aussi que les projections spectrales associées au spectre moléculaire discret tendent asymptotiquement vers des sommes directes de projections spectrales convenables pour les sous-systèmes isolés. Ces résultats s'appliquent à n'importe quel système de particules qui interagissent par des potentiels de paire s'annulant asymptotiquement. Nous prouvons que le développement en 1/R pour des courbes de potentiel moléculaires discrètes est asymptotique quand R → ∞, et nous discutons le comportement des coefficients de ce développement pour l'état fondamental de H2+.Wir beweisen durch elementare geometrische Methoden und im Rahmen der Born-Oppenheimer-Näherung, dass, wenn die Kerne eines Moleküls in räumlich separierten Clusters dissoziiert werden, die diskreten Molekülenergien Summen der Energien der isolierten Untersysteme zustreben. Unsere Methoden zeigen auch, dass die mit dem diskreten Molekularspektrum assoziierten Spektralprojektionen asymptotisch direkten Summen von geeigneten Spektralprojektionen für die isolierten Untersysteme zustreben. Diese Ergebnisse sind für irgendein System von Teilchen gültig, die durch asymptotisch verschwindende Paarpotentiale wechselwirken. Wir beweisen, dass die Entwicklung in 1/R für diskrete molekulare Potentialkurven wenn R → ∞ asymptotisch ist, und wir diskutieren das Verhalten der Koeffizienten dieser Entwicklung für den Grundzustand von H2+.
    Notizen: We prove by elementary geometric methods and within the Born-Oppenheimer approximation that as the nuclei of a molecule are dissociated into spatially separated clusters, the discrete molecular energies approach sums of the energies of isolated subsystems. Our methods also show that the spectral projections associated with the discrete molecular spectrum asymptotically approach direct sums of suitable spectral projections for the isolated subsystems. These results apply to any system of particles interacting by asymptotically vanishing pair potentials. We prove that the 1/R expansion for discrete molecular potential curves is asymptotic as R → ∞, and we discuss the behavior of the coefficients of the 1/R expansion for the ground state of H2+.
    Zusätzliches Material: 1 Tab.
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  • 88
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 1221-1227 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
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  • 89
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 1191-1200 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Beschreibung / Inhaltsverzeichnis: Dans le present article on considére un nouveau modèle pour le transport moléculaire à travers des membranes, qui a été introduit antérieurement par Hosur. Dans ce modèle, la membrane est assimilée à une barrière de potentiel, en déterminant le flux matériel à travers de la měme partant dès le coefficient de transmission de la barrière, en supposant l'existence d'une différence d'énergie parmi les molécules qui appartiennent à les fluides d'une et d'autre cǒté de la membrane. On obtient ainsi, une expression pour le flux dans le cas de pétites différences d'énergie, qui a été particularisée au cas ou la difference d'énergie est due à un gradient de température, un gradient de concentration ou à tous les deux gradients agissant ensemble. Dans tous les cas, sous certaines conditions, on obtient des equations qui sont formellement identiques à celles obtenues par la thermodynamique des processus irréversibles.
    Kurzfassung: In vorliegendem Artikel wird ein von Hosur eingeführtes Modell für Transport durch Membranen untersucht. In diesem Modell wird die Membran mit einer Potentialschwelle assimiliert, und der Materialfluss durch die Membran wird vom Transmissionskoeffizient der Schwelle bestimmt, wobei es wird angenommen, dass ein Energieunterschied unter den Molekülen an den beiden Seiten der Membran existiert. Für den Fall wo dieser Energieunterschied klein ist wird eine Gleichung für den Transport erhalten. Diese wird spezialisiert zu den Fallen wo der Energieunterschied von einem Temperatur-oder Konzentrationsgradient oder beiden zusammen verursacht wird. In allen Fallen werden-mit gewissen Begrenzungen-Gleichungen erhalten, die mit denen der Thermodynamik irreversibler Prozesse formal identisch sind.
    Notizen: In the present paper a new model for the transport through membranes, introduced previously by Hosur, is considered. In this model, the membrane is assimilated to a potential barrier, and the material flow through the membrane is determined from the transmission coefficient of the barrier, assuming the existence of an energy difference among the molecules placed at both sides of the membrane. An equation for the transport, in the case of small energy differences, is obtained, which is particularized to the cases that the energy difference is caused by a temperature gradient, a concentration gradient, and both gradients acting together. In all cases, under certain limitations, formally identical equations to those of the thermodynamics of irreversible processes are obtained.
    Zusätzliches Material: 1 Ill.
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  • 90
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The nonrigid molecule symmetry group for methylamine is determined as a set of permutations and permutation inversions for two situations. In the first case the internal rotations of the methyl group and NH2 group are included and the second case the transition of a hydrogen atom from the methyl group to NH2 group is also included. In both cases the energy level splitting of the rigid model of the methylamine is found, nuclear statistical weights of the split levels are calculated, and sections rules for the allowed dipole transitions are given.
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  • 91
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 57-63 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: In this paper, a fresh attempt has been made to discuss dual-symmetry groups by which the supra-antarafacial cycloaddition and the chelatropic reactions can be correctly described, as a direct consequence of which the corresponding energy correlation diagrams are successfully constructed. Furthermore, the energy correlation diagrams of sigmatropic reactions are also established by the use of another kind of single-symmetry group.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
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  • 92
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 79-87 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A comparison between the construction of symmetry-correlation diagrams and the perturbation method for studying chemical reactions is carried out. The perturbation method consists of decomposing the system Hamiltonian H into a sum, H = H0 + H′. Various symmetry correlation schemes appearing in the literature may be explained by the nonuniqueness of the decomposition scheme. All symmetry selection rules may be viewed as the varieties. By examining the symmetry-correlation diagrams, processes under investigation may be called “forbidden” or “allowed,” depending on the topological feature. Of particular importance is the topology associated with the “avoided crossing.” By making the comparison, we can establish the correspondence of the two methods and conclude that the perturbation order furnishes the origin of the “forbiddenness” of a process.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
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  • 93
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 107-116 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Ab initio molecular-orbital theory has been used to study the 1,3-sigmatropic hydrogen rearrangements: propene → propene, formic acic → formic acid, and vinyl alcohol → acetaldehyde. Fully optimized structures of stable molecules and transition states have been determined using gradient procedures and the 4-31G basis set. Improved energies have been obtained using a variety of techniques with basis sets up to the size of double-ζ plus polarization (DZP) and electron correlation up to the CEPA/DZP level. Although both polarization functions and electron correlation lead to a lowering of the calculated barriers, the values remain substantial for all three rearrangements.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
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  • 94
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 1179-1184 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Beschreibung / Inhaltsverzeichnis: Un simple potentiel analytique avec deux paramètres et ajusté pour reproduire les niveaux expérimentaux est utilisé pour engendrer des fonctions d'onde pour l'état fondamental et quelques états excités de l'atome de lithium. Avec ces fonctions d'onde, l'approximation de Born et le schema de couplage LS de Russell-Saunders nous calculons les forces d'oscillateur optiques pour un nombre d'excitations à partier de l'état fondamental 1s22s(2S1/2). Les résultats sont comparés aux valeurs expérimentales et à ceux obtenus d'autres calculs.
    Kurzfassung: Ein einfaches analytisches Zweiparameterpotential, angepasst um die experimentellen Energieniveaus zu reproduzieren, wird für die Erzeugung von Wellenfunktionen für den Grundzustand und einige angeregten Zustände des Lithiumatoms angewandt. Mit diesen Wellenfunktionen, der Bornapproximation und dem Russell-Saunders'schen LS-Kopplungsschema werden die optischen Oszillatorenstärken für verschiedene Anregungen vom Grundzustand 1s22s(2S1/2) berechnet. Die Resultate werden mit Experimentalwerten und Resultaten anderer Berechnungen verglichen.
    Notizen: A simple two-parameter analytic potential adjusted so as to reproduce the experimental energy levels is used to generate wave functions for the ground and excited states of the lithium atom. Using these wave functions in conjunction with the Born approximation and the Russell-Saunders LS-coupling scheme, we calculate the optical oscillator strengths for various excitations from the 1s22s(2S1/2) ground state. The results are compared to experiment and other calculations.
    Zusätzliches Material: 2 Tab.
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  • 95
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 193-197 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: We present the results obtained within the CNDO/2 method for the diamagnetic susceptibilities of a series of conjugated molecules including benzene, fulvene, pyridine, pyrrole, and furan. The calculations have been carried out, according to Bley's method, in the framework of coupled Hartree-Fock perturbation theory, using gauge invariant atomic orbitals and the London approximation. The two usual CNDO parametrizations, due respectively to Pople, Santry, and Segal and to Del Bene and Jaffe, did not enable one to obtain the principal susceptibilities of the molecules under consideration. We investigated the effect of the CNDO parametrizations on the different contributions to the susceptibility, and gave a first improvement to Bley's method, which permits the calculation of the mean susceptibility of conjugated molecules with less than 9% error.
    Zusätzliches Material: 4 Tab.
    Materialart: Digitale Medien
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  • 96
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 199-204 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The s-p separation model CNDO-MO method has been introduced and developed for both the open- and closed-shell systems since 1975. This method has two chief advantages over most of the other CNDO methods. (1) The ns and np bases of the same atom may be considered independent to infer different bonding behavior. (2) Pariser-Parr and Nishimoto-Mataga approximations are applied to the Coulombic repulsion integrals, which not only simplifies the calculation and saves computer time but also gives reliable computational results. A series of nitrogen fluoride molecules such as NF, NF2, NF3, cis-N2F2, trans-N2F2, and N2F2 have been selected for this MO calculation. In each case, both ionization potential and dipole moment were calculated. The results are closer to the observed values than those reported in other works.
    Zusätzliches Material: 7 Tab.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 97
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 227-235 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Calculations of molecular-orbital energies and x-ray photoelectron spectra have been carried out for the third-row oxyanions, transition-metal oxyanions, SiO2 and TiO2, by the discrete variational-Xα cluster method. The calculated orbital energies are consistent with those determined from the XPS experiments. Theoretical XPS line shapes with Gaussian are generally in good agreement with the observed spectra. However, underestimation has been found for the photopeak intensities in the low-binding-energy region of TiO2. The discrepancy is partially attributed to the use of inaccurate photoionization cross-section for the Ti3d orbital.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 98
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 243-250 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A general way for drawing the state correlation diagram and seeking the reaction path is presented. If a high-symmetry reacting system is given, its least-motion path that maintains the symmetry is primarily examined. For a given state, it is judged whether the least-motion path is symmetry allowed or forbidden. If allowed, it is called the direct process. If forbidden, the symmetry imposed on the system should be relaxed, resulting in the mixing of MO's. Then, the energy barrier of the avoided crossing for some excited states is removed and the possible reaction path is found. After this procedure, the symmetry-allowed paths may be sought by the geometry optimization with a suitable wave function. By the use of such a procedure, the dissociation of diazomethane and (3H-)diazirine is found to proceed via the Cs and C2 symmetries.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 99
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 281-285 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The differential cross-sections for high-energy electrons scattered from water have been measured over a wide range of momentum transfers. The effect of chemical binding was seen from the comparison between the experiment and the calculation for an independent-atom model. The ab initio calculation using SCF MO was carried out with respect to the elastic scattering. It was in a good agreement with the experiment and thus a reliable electron distribution in water was obtained.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 100
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 293-300 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Effects of incident photon field coherence on resonant light scattering have been investigated. In order to obtain the scattering intensity and the photon counting rate, an expression for the reduced density matrix for the scattered field has been derived. The expression involves the first-order correlation function of the incident field. The relation between the line shape of the scattered light and the bandwidth of the incident field has been clarified. Model calculations of the photon counting rate have been performed in the case of an incident field without first-order coherence. In our treatment, the transverse and longitudinal relaxation constants have been taken into account by using the impact approximation.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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