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  • 1970-1974  (128)
  • 1973  (128)
  • Atomic, Molecular and Optical Physics  (108)
  • Nuclear reactions
  • pharmacokinetics
  • 1
    Electronic Resource
    Electronic Resource
    Pharmacokinetics of glipizide in man: Influence of renal insufficiency (1973)
    Springer
    Diabetologia 9 (1973), S. 331-338 
    Details
    ISSN: 1432-0428
    Keywords: Diabetes mellitus ; sulphonylurea ; glipizide ; pharmacokinetics ; metabolism ; excretion ; renal insufficiency
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Four subjects received 5 mg14C-glipizide orally and3 subjects1 mg intravenously. The average absorption of the oral dose was nearly 100% with peak plasma levels occurring between 90 and 360 min. The apparent half-life of plasma radioactivity was approximatively 3.7 h, the disappearance of radioactivity following complex kinetics due to metabolism of the drug. Extraction with CH2Cl2 and chromatography showed that in plasma 85% of the total radioactivity corresponded to unchanged glipizide, but in urine 98% to more polar and more readily excreted metabolites. The urinary excretion is 68% of the dose. The hypoglycaemic effect of glipizide is comparable to glibenclamide. The administration of14C-glipizide to two patients with renal insufficiency showed that the metabolism of the drug is independent of kidney function, that the rate of disappearance of the unchanged glipizide was approximately the same as in normals, but that the “halflife” of the metabolites was increased to 20 h and more.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01218443
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  • 2
    Electronic Resource
    Electronic Resource
    Pharmacokinetics and pharmacodynamics as well as metabolism following orally and intravenously administered C14-glipizide, a new antidiabetic (1973)
    Springer
    Diabetologia 9 (1973), S. 320-330 
    Details
    ISSN: 1432-0428
    Keywords: 14C-labelled glipizide ; pharmacokinetics ; pharmacodynamics ; metabolism ; protein-binding ; insulin concentration ; glucose determination
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Peak serum concentrations are reached after about 2 h following oral administration of 5 mg radioactive glipizide, and in the case of intravenous administration of 1 mg radioactive substance they are reached immediately following the injection. The half-life amounts to 36 min (compartment 1) and 3.6 h (compartment 2) resp. The distribution volume of the substance is11, 100 ml. — 5 metabolites were detected in the urine; 2 of them remained unidentified; the same metabolites could partly be detected in the serum. — As regards the insulin levels, two peaks can be seen following oral as well as following intravenous administration; the first peak is reached after absorption or after the injection as the case may be, the second one is reached at midday postprandially. — Of the orally administered substance, the greatest share of total activity eliminated in the urine is observed during the first 24 h, 65.2% of the administered activity are renally eliminated during 48 h. The corresponding value for 120 h being 65.4% after oral and 64.8% after intravenous administration. — These data verify complete absorption following oral administration.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01218442
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  • 3
    Electronic Resource
    Electronic Resource
    Urinary excretion of nortriptyline and five of its metabolites in man after single and multiple oral doses (1973)
    Springer
    European journal of clinical pharmacology 5 (1973), S. 174-180 
    Details
    ISSN: 1432-1041
    Keywords: Tricyclic antidepressant ; nortriptyline ; metabolism ; urine ; pharmacokinetics ; twins ; man
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Medicine
    Notes: Summary The urinary excretion of nortriptyline (NT) and five of its metabolites was studied by quantitative gas chromatography in 22 twins and 7 unrelated healthy subjects after single (1 mg/kg) and multiple oral doses (0.4 mg/kg t.i.d.) of NT hydrochloride. A mean recovery of 62% of the dose was found after both single and multiple doses. The metabolite pattern in the urine was qualitatively and quantitatively identical in the two regimes, but there were marked variations in the pattern of metabolites between individuals. The disappearance rate of NT from the plasma was mainly determined by the metabolism of NT to 10-hydroxynortriptyline, which varied considerably between individuals. The data suggest that in certain rapid NT metabolizers, the upper limit for the overall clearance of NT from the plasma (if extrahepatic metabolism is assumed to be negligible) might be set by the blood flow through the liver.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00564899
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  • 4
    Electronic Resource
    Electronic Resource
    Determination of nanogram quantities of diphenhydramine and orphenadrine in human plasma using gas-liquid chromatography (1973)
    Springer
    European journal of clinical pharmacology 6 (1973), S. 268-270 
    Details
    ISSN: 1432-1041
    Keywords: Diphenhydramine ; orphenadrine ; gas-liquid chromatography ; N-selective detector ; pharmacokinetics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Medicine
    Notes: Summary A method is described for the assay of nanogram quantities of diphenhydramine and orphenadrine in human plasma. The procedure employs gas-liquid chromatography and a high sensitivity nitrogen detector. It has been used to assay diphenhydramine in plasma after oral administration of therapeutic doses.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00644744
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  • 5
    Electronic Resource
    Electronic Resource
    Plasma levels of procaine amide after administration of conventional and sustained-release tablets (1973)
    Springer
    European journal of clinical pharmacology 6 (1973), S. 245-250 
    Details
    ISSN: 1432-1041
    Keywords: Procaine amide ; N-acetylprocaine amide ; sustained-release ; pharmacokinetics ; ventricular arrhythmia
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Medicine
    Notes: Summary Ten patients with acute myocardial infarction were studied during treatment with either a conventional or a new sustained-release preparation of procaine amide in order to compare fluctuations in plasma concentration and urinary excretion of the drug during “steady state” conditions. Procaine amide in plasma was measured by spectrofluorimetry and the urine concentration of it and its major metabolite, N-acetylprocaine amide, by gas chromatography. The average fluctuation of plasma concentrations was 3.5±0.1 µg/ml during treatment with sustained-release tablets (dosage interval 8 h) and 4.2±0.4 µg/ml during treatment with ordinary tablets (dosage interval 4 h), i. e. it was 20% greater during treatment with the conventional preparation. There was no difference between the two preparations in recovery of the drug from urine (sustained-release tablets 85.4±3.0%; and conventional tablets 90.3±5.4%). Thus, the new sustained-release preparation of procaine amide administered 3 times daily produced the same range of plasma levels as the identical dose of conventional tablets given 6 times a day.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00644740
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  • 6
    Electronic Resource
    Electronic Resource
    Approach to the pharmacokinetics of dl-7-3H-noradrenaline (1973)
    Springer
    European journal of clinical pharmacology 6 (1973), S. 88-92 
    Details
    ISSN: 1432-1041
    Keywords: Noradrenaline pools ; 7-3H-noradrenaline ; neuro-effector junction kinetics ; pharmacokinetics ; sympathoadrenergic activity
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Medicine
    Notes: Summary A two-compartment model of 73HNA distribution has been developed for studying sympatho-adrenergic activity in intact man. After infusion of 73HNA at constant speed in resting normal subjects, the decay curves of the plasma concentration and urinary excretion of 73HNA were plotted against time. Analysis of the curves yielded constants and indirect indications about noradrenaline exchange processes in the extracellular environment. Complete evaluation of the neuronal pools and of the pathways of biosynthesis and metabolism was impossible, but it seemed likely that 73HNA entered small neuronal pools that underwent rapid exchange with the extracellular environment, a point of some interest in clinical and pharmacologic investigations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00562432
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  • 7
    Electronic Resource
    Electronic Resource
    Disappearance from the newborn of circulating prenatally administered phenobarbital (1973)
    Springer
    European journal of clinical pharmacology 6 (1973), S. 234-238 
    Details
    ISSN: 1432-1041
    Keywords: Phenobarbital ; neonate ; maternal-fetal exchange ; pharmacokinetics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Medicine
    Notes: Summary Plasma concentrations of phenobarbital were measured in 18 newborn infants for one to two weeks after birth. The drug had been administered prenatally to the mothers as part of treatment for maternal hypertension or toxaemia. The plasma half-life of the drug in the infants (77–404 h) was inversely correlated with the extent of prenatal exposure to it. In three infants a bi-phasic plasma curve was found as there was a sudden change from slow to fast disappearance on the 5th to 7th day of life.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00644738
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  • 8
    Electronic Resource
    Electronic Resource
    Comparative pharmacokinetics of sodium- and methylglucamine diatrizoate in urography (1973)
    Springer
    European journal of clinical pharmacology 6 (1973), S. 137-140 
    Details
    ISSN: 1432-1041
    Keywords: Urography ; Hypaque® ; Urovist® ; pharmacokinetics ; renal failure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Medicine
    Notes: Summary Comparative tests were carried out, using a radioactive tracer method, on the pharmacokinetics of sodium and methylglucamine diatrizoate. A biological model was simulated using an analogue computer; and the rate and elimination constants, the elimination half life, and the ratio of tissue entry to tissue elimination constants were calculated. Over the period of time required for X-ray diagnosis, the two salts of the contrast medium acid which were tested did not alter the pharmacokinetics of the contrast medium itself.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00562441
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  • 9
    Electronic Resource
    Electronic Resource
    Evaluation of alclofenac treatment regimes in man (1973)
    Springer
    European journal of clinical pharmacology 6 (1973), S. 261-267 
    Details
    ISSN: 1432-1041
    Keywords: Alclofenac ; antiphlogistic ; man ; pharmacokinetics ; dosage regimes ; plasma levels
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Medicine
    Notes: Summary A one compartment open model has been found to fit plasma concentration data previously obtained in man after single oral doses of alclofenac; the parameters of the model are: $${\text{t}}_{\tfrac{{\text{1}}}{{\text{2}}}} $$ abs=1.3±0.7h, $${\text{t}}_{\tfrac{{\text{1}}}{{\text{2}}}} $$ el=3.5±1.2h, Vd/F=17±6. The model has been used successfully to predict steady-state plasma levels of alclofenac after multiple oral doses. One treatment schedule (initial dose 500 mg, maintenance dose 250 mg five times a day) was administered to two volunteers for five days and the plasma levels of alclofenac determined daily. The latter were in good agreement with computer predictions based on the model. It is now possible, therefore, to select the most suitable dosage regimes for this drug.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00644743
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  • 10
    Electronic Resource
    Electronic Resource
    Prediction of steady-state plasma levels of nortriptyline from single oral dose kinetics: A study in twins (1973)
    Springer
    European journal of clinical pharmacology 6 (1973), S. 44-53 
    Details
    ISSN: 1432-1041
    Keywords: Nortriptyline ; pharmacokinetics ; plasma clearance ; gas chromatography — mass spectrometry ; pharmacogenetics ; twins
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Medicine
    Notes: Summary Five identical (monozygotic) and 6 fraternal (dizygotic) sets of healthy twins between 47 and 53 years of age were given a single oral dose of nortriptyline (NT) hydrochloride 1 mg/kg. The plasma half-life, the apparent volume of distribution, and the plasma clearance of NT were estimated for each subject as well as the urinary excretion rate of conjugated and unconjugated 10-hydroxynortriptyline (10-OH-NT). “Steady-state” plasma levels predicted from the reciprocal single dose plasma clearance rate of NT agreed well with those observed in a previous study of the same twins 2 years previously. In the present study, there was a 5-fold range of the plasma half-lives and 2-fold variation in the apparent volume of distribution of NT (assuming complete availability on oral administration). No correlation was found between the plasma half-life and the apparent volume of distribution. Analysis of variance showed that most of the variability between persons in plasma half-life, apparent volume of distribution and conjugation of 10-OH-NT was genetically determined. The plasma half-life and apparent volume of distribution may contribute independently to the total interindividual variability of the “steady-state” plasma level of NT.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00561800
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  • 11
    Electronic Resource
    Electronic Resource
    Serum levels of thioridazine in psychiatric patients and healthy volunteers (1973)
    Springer
    European journal of clinical pharmacology 6 (1973), S. 181-186 
    Details
    ISSN: 1432-1041
    Keywords: Phenothiazines ; thioridazine ; serum levels ; pharmacokinetics ; man
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Medicine
    Notes: Summary The rate of absorption of thioridazine varied greatly in ten healthy volunteers who took 100 mg in the morning after an overnight fast. The peak level in blood was also variable and it was reached 1 1/4 to 4 h after dosing. Maximal concentrations in the blood varied widely from 0.13 µg/ml to 0.52 µg/ml. No relation was found between the weight or sex of the subjects and the pharmacokinetics of the drug. The serum half life of thioridazine in three healthy volunteers was 9, 10 and 10 h respectively. In a group of 22 patients receiving less than 5 mg/kg body weight a day, there was a strong correlation between the dose and the morning or evening concentration of thioridazine in the blood. A positive correlation was also observed between the age of the patient and the serum level in those who received doses of less than 5 mg/kg body weight.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00558283
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  • 12
    Electronic Resource
    Electronic Resource
    The importance of tissue distribution in pharmacokinetics (1973)
    Springer
    Journal of pharmacokinetics and pharmacodynamics 1 (1973), S. 497-520 
    Details
    ISSN: 1573-8744
    Keywords: tissue distribution ; plasma protein binding ; tissue protein binding ; fat/water partition coefficient ; volumes of distribution ; corticosterone ; pharmacokinetics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The concentration of a drug at its site of action will be affected by the ability of the drug to distribute to and pass through various membranes and tissues. Mechanisms of drug distribution are summarized in this paper and include the differences between intracellular and extracellular pH,active transport systems for drugs, distribution of drugs between fat and water in adipose tissues, the reversible binding of drugs to phospholipids and to various macromolecules including proteins, nucleic acid, and melanin. These mechanisms usually tend to decrease the concentration of unbound drugs at their sites of action, but usually not to the extent one would predict on the basis of in vitrobinding studies. The effects of drug distribution in altering the biological half-lives of drugs in the body are discussed as well as the interrelationship between the kinetic volumes of distribution for drugs and blood flow rates through the organs that eliminate these drugs. These concepts are illustrated for corticosterone levels following intravenous bolus injections and infusions into rats.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01059788
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  • 13
    Electronic Resource
    Electronic Resource
    The oral bioavailability and pharmacokinetics of soluble and resin-bound forms of amphetamine and phentermine in man (1973)
    Springer
    Journal of pharmacokinetics and pharmacodynamics 1 (1973), S. 319-328 
    Details
    ISSN: 1573-8744
    Keywords: absorption ; amphetamine ; bioavailability ; elimination ; pharmacokinetics ; phentermine ; resin-bound drugs
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Plasma levels of amphetamine and phentermine have been measured in man in a crossover study of the pharmacokinetics of these agents following oral administration of resin-bound and soluble salt formulations. The one-compartment open model with first-order drug absorption was fitted to the data from each subject by nonlinear regression methods and provided an excellent fit. Relative bioavailability of the two salts did not differ for either drug. In both cases the rate constant for absorption was significantly lower and less variable for the resinated compound.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01060039
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  • 14
    Electronic Resource
    Electronic Resource
    Diazoxide urine and plasma levels in humans by stable-isotope dilution-mass fragmentography (1973)
    Springer
    Journal of pharmacokinetics and pharmacodynamics 1 (1973), S. 295-305 
    Details
    ISSN: 1573-8744
    Keywords: diazoxide ; pharmacokinetics ; stable-isotope dilution ; GC-mass fragmentography ; solubility ; excretion
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A specific, sensitive, and accurate assay for diazoxide in human plasma and urine samples was developed utilizing stable-isotope dilution-GC-mass fragmentography. 3-Trideuterodiazoxide (d 3-diazoxide) served as internal standard, and diazoxide was N-methylated with diazomethane prior to GC. Plasma elimination half-lives of diazoxide ranged within 20–53 hr in four severely hypertensive patients, which did not correlate with endogenous plasma creatinine levels. A rapid infusion over 10–15 sec of an antihypertensive dose presumably resulted in a very transient precipitation of diazoxide due to its limited solubility of approximately 380 Μg/ml plasma. Urinary excretion accounted for 4–6% of the dose within 24 hr after administration in the four patients studied and totalled 19% and 22% in two patients. Renal clearance of diazoxide was below 1 ml/min on the first day following administration and increased to 2–3 ml/min on consecutive days. It was concluded that renal excretion of diazoxide is self-limited by antihypertensive doses in severely hypertensive patients. The major route of elimination in these patients may be due to metabolism.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01060037
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  • 15
    Electronic Resource
    Electronic Resource
    Classical pharmacokinetics to the frontier (1973)
    Springer
    Journal of pharmacokinetics and pharmacodynamics 1 (1973), S. 341-361 
    Details
    ISSN: 1573-8744
    Keywords: pharmacokinetics ; pharmacokinetic models ; bioavailability ; clinical metabolic profile ; chronic dosing regimens
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The present status of pharmacokinetics is reviewed. Pharmacokinetic models and the basic concepts involved in applying models to blood, urine, bile, and tissue levels of drugs and metabolites are discussed. An outline of methods for pharmacokinetic analyses is proposed. Special emphasis is given to the determination of bioavailability of a drug from various dosage forms. Uses of pharmaco-kinetics in determining sites of drug action and in determining a clinical metabolic profile are suggested. The perturbations of magnitudes of pharmacokinetic parameters among individuals challenged with the drug can be used as a diagnostic tool in evaluating the state of dynamic processes, the presence of metabolic diseases and genetic abnormalities, and the failure of physiological functions. The use of pharmacokinetics and the prediction of chronic dosing regimens are reviewed. Typical curves depicting predicted blood levels on repetitive dosing are presented.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01059663
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  • 16
    Electronic Resource
    Electronic Resource
    Mathematical representations of cancer chemotherapy effects (1973)
    Springer
    Journal of pharmacokinetics and pharmacodynamics 1 (1973), S. 51-68 
    Details
    ISSN: 1573-8744
    Keywords: pharmacokinetics ; cancer chemotherapy ; cell kinetics ; mathematical model ; cell cycle specific drugs
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Predictive models have been developed to simulate cancer cell populations under treatment with cytotoxic drugs, with both direct-acting and cell cycle specific drugs being considered. Models of cell growth kinetics have been combined with simple pharmacokinetic models to complete the cell-drug interaction system. The models depend on knowing the distribution of generation time in the cell population, the cell-drug interaction, and the local concentration of the drug at the effective site. All of the quantities can be obtained, in principle, from separate experiments and combined to form a model describing several aspects of the cell-drug response system.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01060027
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  • 17
    Electronic Resource
    Electronic Resource
    Clindamycin bioavailability from clindamycin-2-palmitate and clindamycin-2-hexadecylcarbonate in man (1973)
    Springer
    Journal of pharmacokinetics and pharmacodynamics 1 (1973), S. 89-98 
    Details
    ISSN: 1573-8744
    Keywords: clindamycin ; clindamycin-2-palmitate ; clindamycin-2-hexadecylcarbonate ; bioavailability ; pharmacokinetics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract To determine the bioavailability of clindamycin from the microbiologically inactive clindamycin-2-palmitate and clindamycin-2-hexadecylcarbonate in man, a three-way crossover study was conducted with oral administration of the two esters and clindamycin hydrochloride. In each case, serum clindamycin bioactivity concentrations were fitted to a one-compartment open model with an initial lag time. Analysis of variance of measured quantities (serum concentrations and urinary excretion) and of derived pharmacokinetic parameters showed that for every comparison except maximum serum concentrations clindamycin-2-palmitate was not significantly different (at p=0.05) from clindamycin hydrochloride. Clindamycin-2-hexadecylcarbonate gave significantly different values from those for the hydrochloride in all cases except the rate constant and half-life for elimination from the serum. The palmitate was the superior ester and was bioequivalent to the hydrochloride in man.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01059623
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  • 18
    Electronic Resource
    Electronic Resource
    A pharmacodynamic model for cell-cycle-specific chemotherapeutic agents (1973)
    Springer
    Journal of pharmacokinetics and pharmacodynamics 1 (1973), S. 175-200 
    Details
    ISSN: 1573-8744
    Keywords: pharmacokinetics ; cancer chemotherapy ; pharmacodynamics ; cell kinetics ; vincristine ; vinblastine ; arabinosylcytosine ; cyclophosphamide
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A pharmacodynamic model is proposed and equations are developed for the quantitative analysis of dose-time-cell-survival curves produced by the administration of cell-cycle-specific chemo-therapeutic agents. The essential feature of the model is an irreversible, bimolecular mechanism of drug-receptor interaction which serves as the interface between the pharmacokinetics of the drug and the cell-cycle-cell-proliferation kinetics of the normal and neoplastic cells. A preliminary cell system which allows adequate characterization of the experimental data is a two-compartment model where cells are assumed to exist in their proliferative and nonproliferative phases. The chemotherapeutic model was used to analyze dose-time-cell-survival curves found in the literature for the effects of vincristine, vinblastine, arabinosylcytosine, and cyclophosphamide on lymphoma and hematopoietic cells in the mouse femur. Similarity in the values of the “cell-kill” constants for these drugs on the two cell types indicates that, in the cell systems studied, the proliferative state of the cells is the primary in vivodeterminant of selective chemotherapy.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01062346
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  • 19
    Electronic Resource
    Electronic Resource
    Application of pharmacokinetic principles to the elucidation of polygenically controlled differences in drug response (1973)
    Springer
    Journal of pharmacokinetics and pharmacodynamics 1 (1973), S. 521-540 
    Details
    ISSN: 1573-8744
    Keywords: pharmacokinetics ; polygenically controlled disease states ; pharmacokinetic twin studies ; pharmacokinetic heritability ; ethanol ; antipyrine ; phenylbutazone ; bishydroxycoumarin.
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The application of pharmacokinetics to the elucidation of polygenic factors involved in drug disposition is discussed in the context of three questions: (a)How extensive is the variation among individuals in rate of plasma clearance for commonly used drugs? (b)If appreciable variation occurs, what are the relative contributions of genetic and environmental factors to its maintenance? (c) What role is played by polygenic factors in maintaining this variation?Large variance in plasma decay rates for phenylbutazone, ethyl biscoumacetate, antipyrine, isoniazid, and nortriptyline is noted throughout the general population. However, these large variations appear to be controlled predominately by genetic rather than by environmental factors on the basis of studies run on identical and fraternal twins. At the present time, an individual's capacity to metabolize drugs and the effects of various conditions in altering that basal, genetically determined capacity seem to be best indicated by measurements of the plasma antipyrine half-life. While the theoretical advantages of obtaining blood concentrations of drugs as a guide to their more rational administration are evident, several practical problems are discussed in this paper.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01059789
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  • 20
    Electronic Resource
    Electronic Resource
    COMPT, a time-sharing program for nonlinear regression analysis of compartmental models of drug distribution (1973)
    Springer
    Journal of pharmacokinetics and pharmacodynamics 1 (1973), S. 137-163 
    Details
    ISSN: 1573-8744
    Keywords: pharmacokinetics ; nonlinear regression ; drug distribution ; compartmental models ; computer program ; BASIC ; time sharing ; spectinomycin ; naloxone
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract COMPT, a computer program for optimizing the solution of integral compartmental models of drug distribution by nonlinear regression analysis, is written in extended BASIC for use in time-sharing computer systems. It is based on Hartley's modification of the Gauss-Newton gradient method. The characteristics and features of the program are indicated, and the program source listing is presented. This version of COMPT is designed to solve the two-compartment open model of intravenous drug administration. Examples of the results of the operational program are presented. The program is modifiable to permit analytical solutions for other types of systems described by nonlinear equations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01059627
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  • 21
    Electronic Resource
    Electronic Resource
    Product of group-function expansions for correlated wave functions (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 187-193 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A theorem is proved which demonstrates the relationship between a product of group functions describing the correlated motion of a particular group of electrons in an N-electron system and a wave function obtained from the exact wave function which describes the correlation of the same group of electrons. By considering such products of group functions as elements in a variational wave function, an expansion for correlated wave functions is suggested, which emphasizes the correlated motion of groups of electrons in the whole system.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070205
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  • 22
    Electronic Resource
    Electronic Resource
    Icosahedral irreducible tensors and their applications (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 383-404 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: After a discussion of different concepts of anisotropy with reference to the icosahedron, the unusual problems surrounding the construction of icosahedral irreducible tensors are discussed. Tables of these tensors are then presented and applied to orbital problems, molecular polarization phenomena and to the construction of projection operators.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070219
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    Convergence of the completely separated bipolar expansion of r12-1Work was performed in the Ames Laboratory of the U.S. Atomic Energy Commission, Contribution No. 3069.Based in part on a thesis submitted by Lydia S. Salmon in partial fulfillment of the requirements for the degree of Doctor of Philosophy, Iowa State University, 1971. (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 411-424 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A proof of the convergence of the double infinite series form of the radial factor in the bipolar expansion of r12-1 is given. It consists of demonstrating the validity of the required term-by-term integrations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070302
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  • 24
    Electronic Resource
    Electronic Resource
    Direct minimization of the energy functional in LCAO-MO calculations (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 459-473 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this paper we obtain formulae useful in methods for the direct minimization of the energy functional in the LCAO-MO-MC-SCF approach. The formulae are appropriate for dealing with variations in both the linear and nonlinear parameters. We include formulae for the usual closed- and open-shell problems as special cases.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070304
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  • 25
    Electronic Resource
    Electronic Resource
    Decoupled Hartree-Fock methods. II. Calculation of the potential curves of diatomic molecules (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 569-581 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Applying an extended form of the Mulliken approximation and a monopole approximation for the Coulomb integrals the Hartree-Fock nonorthogonal energy expression is decoupled. Thus, the total energy splits into a sum of one-electron increments. The increments are minimized directly with respect to the linear coefficients and orbital exponents. Further, the ZDO approximation is used in the decoupled energy expression to avoid difficulties arising in connection with the evaluation of multicenter integrals. “Rigid core” calculations were carried out for the valence electrons of first-row diatomics. In case of nonpolar molecules good results are obtained for equilibrium distances and force constants. The method fails for molecules with atoms having very different nuclear charges.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070312
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  • 26
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    Properties of pyridine and pyrazine from ab initio molecular orbital wave functionsPresented at the Winter Symposium on Quantum Theory, Sanibel, Florida, January, 1971. (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 609-622 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Various molecular properties have been calculated for pyridine and pyrazine from Gaussian lobe ab initio SCF molecular wave functions. Values are compared with available experimental data. In general, agreement is satisfactory with the exception of the rather sensitive asymmetry parameter of the quadrupole coupling tensor. The distributions of total electronic charge, and of selected molecular orbitals have been displayed as plots of the charge density contours in two dimensions.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070314
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  • 27
    Electronic Resource
    Electronic Resource
    A floating spherical gaussian orbital model of molecular structure. XII. Analysis of energy terms affecting the geometry of the water molecule (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 51-62 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The energy terms arising in the water calculation by the FSGO method are analyzed as a function of the bond angle in order to gain insight into the reasons for the particular equilibrium configuration. The analysis is made in terms of symmetrically orthogonalized orbitals so as to exclude three- and four-orbital electron repulsion terms.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070107
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  • 28
    Electronic Resource
    Electronic Resource
    Masthead (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070201
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  • 29
    Electronic Resource
    Electronic Resource
    Direct determination of pseudonatural orbitals (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 717-723 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is shown how to obtain pseudonatural orbitals directly from the equations of motion. A sample calculation on the ground state of the Be atom is given.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070409
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  • 30
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    Representable reference density matrices induced by information theory (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 853-867 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A class of reference full density matrices and their reduced density matrices is presented. These density matrices are designed to be of value as references from which to describe and measure the effects of electron correlation in atoms, molecules, and solids. A given reference full density matrix is constructed to contain the least possible information consistent with having the (recognized) symmetry properties of - and reducing to the 1-matrix of - a given “true” full density matrix (which in a typical application is constructed from a correlated variational wave function). Therefore, the reduced density matrices derived from are representable and depend only upon the 1-matrix of and the (recognized) symmetry properties of for their construction. Furthermore, the property of containing the least possible information consistent with the given constraints makes these reference density matrices ideally suitable as references from which to describe the electron correlation contained in the “true” full density matrix .
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070503
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  • 31
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    A MO-SCF study of hydroxyl binding and hydroxyl diffusion in pure and fluorine-containing hydroxyapatite (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 905-925 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Hydroxyl diffusion and interhydroxyl binding in hydroxyapatite has been studied. LCGO-MO-SCF calculations have been carried out on groups of hydroxyl ions in a perfect and a vacancy-containing crystal.Electrostatic crystal effects were accounted for by including the crystal potential field in the SCF calculations. Nearest-neighbour interactions were calculated to first order. Effects exerted by fluorine impurities were considered for the vacancy-containing crystal.The calculations indicate that narrow bandwidths obtained in nmr experiments on biological hydroxyapatite may be caused by a hydroxyl displacement mechanism and that no interhydroxyl hydrogen bonds exist in hydroxyapatite. The suggestion that the caries-inhibiting properties of fluorine impurities in human dental enamel is caused by a diffusion-binding mechanism is supported by the results.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070507
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  • 32
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    Electronic Resource
    Nondiagonal second order intermolecular forces for interactions involving molecules (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 959-970 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Very often only “diagonal” second order energies, varying as an even power of R-1, occur in the multipole expansion of the interaction energy. However for many molecular interactions important “nondiagonal” second order energies, varying as an odd or even power of R-1 can arise. This point is emphasized by a general discussion and by a detailed specific example, the interaction of an ionized dipolar molecule with a nondegenerate atom. Also some useful theorems, on the orientation average of various types of second order energies, are derived.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070511
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    On the dimerization of BH3 and the associated delocalization (resonance) energySupported in part by a grant from the National Science Foundation. (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 309-318 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: SCF calculations utilizing a basis of all s-type Gaussians have been performed to investigate the dimerization of BH3 to B2H6. Localized molecular orbitals and pseudonatural orbitals are calculated. The dimerization energy obtained (11.5 kcal/mole) supports the assumption that the non-Hartree-Fock interactions (electron correlation) play a dominant role (Exp = 40-60 kcal/mole).The energy of the principal type of resonance structure based on the SCF-MO's of the separated-but-distorted BH3 systems is rigorously calculated and found to be 150 kcal/mole higher in energy than the SCF energy of B2H6. Thus, resonance stabilization (delocalization) is shown to be extremely important to the stability of the “three-center” bonds in B2H6, as has been suspected for many years.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070213
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  • 34
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    Technique d'optimisation de l'energie SCF en fonction des exposants de slater (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 357-364 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We describe a method to optimize simultaneously Slater orbital exponents. The procedure is based on Newton's method and requires the derivatives of the energy as a function of the exponents. The calculation of these derivatives is described explicitly. The method has been applied to the hydrogen molecule.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070217
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  • 35
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    Electronic Resource
    Cotton-Mouton constant of benzene calculated by free electron wave functions (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 405-406 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070220
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  • 36
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    Molecular orbital admixture coefficient by Raman scatteringWork partially supported by CNPq (Brasil) and BNDE (Brasil). (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 407-409 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070221
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  • 37
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    Electronic Resource
    Matrix elements of general configuration of nonorthogonalized orbitals in state with definite spin (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 1203-1220 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The expressions for matrix elements of spin-independent operators F and G with the use of Young operators are obtained in the case of arbitrary nonorthogonalized orbital configuration, including both singly and doubly filled orbitals and corresponding to the definite value of total spin. The formulas obtained do not require a preliminary construction of linear combinations of determinants and turn into known Löwdin formulas in the particular case of fully antisymmetric spatial states.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070615
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  • 38
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    Announcements (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 1227-1228 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070618
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  • 39
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    Electronic Resource
    A “Level-Shifting” method for converging closed shell Hartree-Fock wave functions (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 699-705 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A discussion of Hartree damping in closed-shell Hartree-Fock theory is given indicating when the method might force convergence of intrinsically divergent cases. An alternative, but closely related principle, “level shifting” is described, and the advantages of the latter procedure discussed.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070407
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  • 40
    Electronic Resource
    Electronic Resource
    The site of protonation in amino-substituted pteridines (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 27-34 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: SCF-LCAO-MO-CI calculations made on 2- and 4-amino-, and 2,4-diaminopteridines indicate that the most favorable site where the protonation can take place is N-1.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070105
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  • 41
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    Electronic Resource
    Gauge invariant gaussian orbitals and the ab initio calculation of diamagnetic susceptibility for molecules (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 15-25 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is shown that gauge terms can be introduced into the Gaussian functions used as the basis functions for an ab initio calculation of the energy of a molecule in the presence of a uniform magnetic field so that all the integrals become independent of the origin of the vector potential. The perturbation treatment of the diamagnetic susceptibility is considered in the molecular orbital approximation. The results show that the susceptibility can be calculated using only the unperturbed orbitals and their first-order corrections. All the integrals that arise can be expressed in terms of known functions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070104
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  • 42
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    Electronic Resource
    Use of molecular symmetry in SCF calculations (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 75-85 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method is described whereby molecular symmetry properties may be used to reduce the numbers of one- and two-electron integrals that need to be calculated and stored in the course of a molecular SCF calculation. The method is a generalization of a previously reported procedure, extending the earlier work to cover those molecules belonging to point groups which have complex representations. The practical application of the method is discussed and an illustrative example given. The quite extensive tables of molecular symmetry properties which the method uses may be computer generated in a straightforward manner. A procedure for doing this using a minimum amount of input data is presented.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070109
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    A convenient method for evaluating two center integralsWork supported by the Naval Ordnance Systems Command, U.S. Department of the Navy, under Contract No. N00017-72-C-4401. (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 131-132 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070113
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  • 44
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    Electronic Resource
    Le champ autocoherent non hermitien (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 139-153 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A theoretical study of the spin-optimized self-consistent field methods is given in a second quantization formalism using the occupation-branching number representation and a biorthogonal basis treatment given by Moshinsky and Seligman. A diagrammatic presentation can then be introduced. Further investigation will be thus facilitated.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070202
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    The quantum theory of atoms, molecules and photons. Author: John Avery. Published by: McGraw-Hill, London, 1972. Price £5·50. No. of pages: 378 (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 1037-1037 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070519
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  • 46
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    Coupled Hartree-Fock calculation of the uniform field quadrupole polarizabilities and shielding factors of S-state ions (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 491-499 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Uniform field quadrupole polarizabilities and shielding factors of the first three ions of 2-, 3-, and 4-electron sequences in their ground states have been calculated in the coupled Hartree-Fock (CHF) scheme. For comparison the uncoupled Hartree-Fock (UHF) results are also presented. It is observed that the uniform field quadrupole polarizabilities differ slightly in the two schemes and agree well with the UHF results of Lyons, Langhoff and Hurst. However the shielding factors differ appreciably in the two schemes and are completely different from those of Lyons et al. The cause of the difference in the shielding factor values is investigated.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070306
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  • 47
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    A note on Löwdin orthogonalization and the square root of a positive self-adjoint matrix (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 561-568 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A quadratically convergent process using a continued fraction method for finding the square root of the overlap matrix used in Löwdin orthogonalization is presented. The continued fraction method is compared to several other methods for finding the square root of a matrix. The method is found to be more efficient than the other methods when high accuracy is desired.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070311
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  • 48
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    Errata (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 635-636 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070316
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  • 49
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    A configuration interaction study of the spin dipole-dipole parameters for formaldehyde and methylene (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 999-1019 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The electron spin dipole-dipole contribution to the zero field splitting has been evaluated for the 3A2 (n → π*) and 3A1 (π → π*) states of formaldehyde using a CI wave function constructed from contracted Gaussian-lobe functions. The values D = 0.539 cm-1 and E = 0.031 cm-1 were obtained for the 3A2(n → π*) state and D = -0.588 cm-1 and E = 0.058 cm-1 were obtained for the 3A1 (π → π*) state using the CI wave function constructed from SCF orbitals of the respective parent configurations. An analysis of the effect of CI on the parameters is given for the 3A2 (n n → π*) state of formaldehyde and the 3B1 ground state of methylene. Numerical results are given which show that internally consistent self-consistent field orbitals (ICSCF) are superior to canonical SCF orbitals as a starting point for a CI calculation. Our CI wave function for the 1A1 ground state gave an energy of -114.13658 hartrees which is significantly lower than any previously reported energy calculation. This wave function gives a dipole moment of 2.22 Debye (C+O-) in good agreement with the experimental value of 2.33 ± 0.02 Debye.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070515
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  • 50
    Electronic Resource
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    Announcement (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 135-135 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070115
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    Electronic Resource
    Equation for the screened potential (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 173-186 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The equation for the screened potential in the RPA has been derived by using the method of functional differentiation of Martin and Schwinger. The contribution of the “oyster” diagram has been contained in this equation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070204
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    Electronic Resource
    Spin density distributions in some fluorinated radical cations (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 215-222 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A theoretical study of π-electron spin density distributions has been made for a series of fluoro-substituted hydrocarbon radical cations using unrestricted Hartree-Fock theory. Although some of the predicted proton splittings are not in very good agreement with experiment, the overall agreement with experiment can be passed as fairly satisfactory considering the approximate nature of the theory used. The experimental fluorine splittings can be well predicted by using a one-parameter relationship between the isotropic fluorine splitting (aF) and the π-electron spin density (ρCC) on the attached carbon. It has been further shown that both ρCC and the proportionality constant (Qeff) in the linear relation, are fairly insensitive to the parameter choice.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070207
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    Tunneling phenomena in three-dimensional double-well potentialsResearch Supported in part by a grant from the National Science Foundation. (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 319-332 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The tunneling of a hydrogen atom through the barrier of a three-dimensional double-well potential is considered. From the time-dependent Schrödinger equation, expressions are derived for the ensemble-averaged probability density and for the probability that the hydrogen atom is in the reactant region, in the barrier region, or in the product region. It is found that when thermal vibrations are not taken into account, the ensemble-averaged probability density may oscillate with time about its equilibrium value. When thermal vibrations are included, the oscillations become damped and the probability density approaches equilibrium. The tunneling rate is found to decrease considerably for increasing barrier thickness and barrier height.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070214
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  • 54
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    Masthead (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070301
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  • 55
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    A study of the AMO method as applied to the lithium metal. I. Review, results, and discussion (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 501-520 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The total electronic energy per atom in the lithium metal has been calculated for three different Fermi surfaces as a function of the internuclear distance. In each case the optimized AMO energy as well as the total energy corresponding to doubly filled molecular orbitals (MO) has been calculated. For densities around the equilibrium density the spherical Fermi surface yields the lowest energy whereas a cubic Fermi surface is preferred for low densities. For densities around the equilibrium there is no band splitting: the AMO energy coincides with the MO energy. The computations have been carried out within an LCAO approximation with overlap and multicenter-integrals calculated accurately.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070307
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  • 56
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    Multipole structure of exchange polarization energy for H2+ IonThis work was supported by the Polish Academy of Sciences within the project 06.1.1. (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 745-757 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The exchange polarization energy for the H2+ ion is expressed as an infinite sum of its angular components. At large internuclear distances R, a particular l-component, referred to as induced 2l-pole exchange energy, behaves asymptotically like \documentclass{article}\pagestyle{empty}\begin{document}$$- \frac{4}{{\left({l + 1} \right)\left({l + 2} \right)\left({l + 3} \right)\left({l + 4} \right)}}Re^{ - R}$$\end{document}For larger R this suggests a rather slow l-4 rate of convergence of the series. However, as contrasted to the analogous expansion for the induction energy the convergence speeds up considerably with decreasing internuclear separation.It is also shown that at sufficiently large R a given induced 2l-pole exchange energy can be computed with a high accuracy using a polarization function obtained with neglect of charge overlap effects. Near the bottom of the van der Waals minimum over 99% of the exchange polarization energy can be produced using this simplified form of the polarization function.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070412
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  • 57
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    Molecular orbital studies on small molecules using H2+-type elliptical basis orbitals. Application to H2+, H2, He2++ and H3+Work supported in part by the National Research Council (Canada). (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 819-834 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: H2+-type elliptical orbitals are defined in Section 1. These orbitals, which in elliptical coordinates involve a factor (1 + ξ)σ, are employed in variational calculations on the ground states of H2+ and H2 (Sections 2 and 3). Various choices of σ are explored for H2+, while two choices are used for H2 : the “boundary condition” (Equation 6) and the “cusp condition” (Equation 9) values. Variational energies are calculated and compared to the results of similar calculations. Section 3 concludes by employing the H2+-type orbitals in LCETO-MO-SCF calculations on the ground states of H2 and He2++. For both molecules a four-function basis set with two (nonlinear) variational parameters yields more than 99% of the Hartree-Fock limit. Section 4 deals with LCETO-MO-SCF calculations on triangular H3+. Three four-function basis sets are used, and the best energy is -1.2306 a.u., which is in reasonable agreement with the Hartree-Fock limit, -1.2999 a.u. Our best basis set is a four-term two-center expansion of the wave function with only one nonlinear variational parameter. Section 5 concludes the paper with a summary of the methods used to evaluate the integrals which arise in SCF calculations in the H2+-type elliptical orbital basis.
    Additional Material: 7 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070417
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  • 58
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    Long-range dispersion interactions involving excited atoms; The H(1s)-H(2s) interaction (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 877-892 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The dispersion interaction between two nonoverlapping atoms (or molecules) is expressed in terms of single-atom “polarizabilities.” The formulation is valid even if one atom (or both) is in an excited state. To illustrate the procedure, the dispersion interaction between a 1s and a 2s hydrogen atom is computed accurately through order R-10 (R = internuclear separation).
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070505
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  • 59
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    Détermination des Orbitales Moléculaires par Minimisation Directe de L'Energie de L'Etat Fondamental et des Etats Excités des MoléculesCe travail a fait l'objet d'une communication orale préliminaire au IV Colloque des Chimistes Théoriciens d'expression latine, Cortona (Italie), Septembre 1972. (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 945-950 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Un procédé de minimisation directe de l'énergie d'une molécule par rapport aux coefficients des orbitales atomiques des fonctions moléculaires est utilisé en vue de déterminer les fonctions de l'état fondamental et des états excités. L'orthogonalité entre les divers états est obtenue par des conditions moins restrictives que celles de Roothaan, si bien que l'énergie obtenue pour la première transition électronique est abaissée: de 0,1 à 0,2 eV pour les transitions π → π* des polyènes.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070509
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  • 60
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    Conjugated molecules in strong magnetic fields (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 985-989 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The spin rearrangement of π-electrons in the ground state of a conjugated molecule in a strong magnetic field H is discussed. The spin S of the molecule increases as the field H increases (intramolecular paramagnetism). The dependence S(H) for linear and cyclic conjugated molecules in the free-electron model and in the Hückel-London approximation is derived. For the cyclic molecules the diamagnetic effects are taken into account.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070513
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  • 61
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    Some remarks on Linderberg's relation (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 1029-1031 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070517
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  • 62
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    Obituary (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. i 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070102
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  • 63
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    Exact calculation of exchange polarization energy for H2+ ion (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 63-73 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The exchange polarization energy and higher-order exchange corrections arising in the second order of the Murrell-Shaw and Musher-Amos (MS-MA) theory are evaluated analytically for the hydrogen molecule ion. At large internuclear distances the second-order exchange energy predicted by MS-MA theory behaves like \documentclass{article}\pagestyle{empty}\begin{document}$- \frac{1}{{18}}Re^{ - R}$\end{document}. It represents only 80% of the difference between the exact result of Holstein and the asymptotic value of the first-order exchange energy. The same result holds for the case of Hirschfelder-van der Avoird (HAV) and Hirschfelder-Silbey (HS) theories.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070108
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  • 64
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    Über die Topologie und Orbitalstruktur Symmetrischer Moleküle (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 127-130 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070112
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    One-Electron properties from approximate LCAO-SCF wave functions (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 223-232 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Approximate and ab initio molecular wave functions are obtained using Gaussian expansions of different length for the Slater orbitals. The expectation values of several one-electron operators are obtained and the accuracy of different wave functions discussed.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070208
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    Simple test of the utility of modified Hartree-Fock orbitals: The He atomThis work was supported in part by a grant from the National Science Foundation (GP-21298) to The Catholic University of America and is taken from a thesis submitted by P. Palting in partial fulfillment of the requirements for the Ph.D. degree at The American University. (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 301-307 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method proposed recently for the generation of modified Hartree-Fock virtual orbitals has been tested by performing a simple configuration-interaction calculation for the ground state of the He atom. A very compact truncated basis set was constructed by using an a priori criterion based on the probability density within the region of the occupied orbital. The best results were obtained by making the virtual orbital energies more positive.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070212
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  • 67
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    Electronic Resource
    A double perturbation theory for molecular complexes (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 333-344 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Consideration is given to the problem of interactions between molecular systems (magnetic couplings being neglected) by highlighting the fact that the main difficulty of a perturbation theory that takes into account the exchange effects, resides in the differentiated symmetry of the unperturbed state and of the state of interaction (at an overlap other than zero). This difficulty has been overcome by choosing for the Schrödinger equation of the interacting systems a particular representation on the set of unperturbed functions and by reversing the symmetry properties onto the operators. This will lead to a new equation no longer presenting any difficulties for the symmetry interconnection. This equation is used for a double perturbational expansion both in Coulomb and in exchange terms, thus obtaining general perturbation equations. Explicit solutions are provided (up to the second total order) which are briefly discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070215
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  • 68
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    Stability conditions for the solutions of the hartree-fock equations. VII. Stability of some closed-shell nonalternant systemsQTG Publication M-121. (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 87-108 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The instabilities of the solutions to the Hartree-Fock equations for the nonalternants in the pentalene, heptalene, etc., series and in the azulene, etc., series are examined. The systems are found to have symmetry-adapted solutions which are unstable for values of the core integral β close to the standard (spectroscopic) value; for example, the pentalene solution is unstable with β equal to 75% of its standard value. The “broken” symmetry solutions although exhibiting only a very slightly lower energy (0.01 eV) may exhibit dramatically different values for other properties, e.g., 30% changes in bond orders. The off-diagonal charge-density wave (CDW) appearing in the “broken” symmetry solutions at the onset of instability is amplified as the cooperative phenomena dominate, until in the “fully correlated” limit, the linked-ethylenic (bond alternating) structure is obtained.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070110
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  • 69
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    Padé approximants to physical properties via inner projections (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 133-134 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070114
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    An Ab Initio calculation of the spin dipole-dipole parameters for methylene (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 759-777 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The electron spin dipole-dipole interaction in CH2 has been calculated as a function of bond angle with configuration-interaction wave functions built from contracted gaussianlobe basis functions. The values D = 0.781 cm-1 and E = 0.050 cm-1 were obtained for the spin dipole-dipole contribution to these parameters for the best CI wave function at the equilibrium geometry. The angular dependence of D shows that the assumption of perfect orbital following is not valid. Based on previous estimates of the spin-orbit contribution to D, the total D is estimated to be 0.9 ± 0.1 cm-1 which is higher than the current experimental value 0.76 ± 0.02 cm-1.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070413
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  • 71
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    Masthead (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070501
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    A comparative quantum chemical study of ethylcarbonium ion and hydroxymethylcarbonium ion (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 475-490 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Nonempirical molecular orbital calculations of the energies of CH3CH2+ (ethylcarbonium ion) and HOCH2+ (hydroxymethylcarbonium ion) as a function of rotation about the C—C or C—O bonds and deviation from coplanarity at the carbonium ion center are reported. As expected, and in agreement with previous work, both carbonium centers are planar and there is no barrier to rotation in the planar ethylcarbonium ion. However, for the planar configuration at carbon, the conjugative interaction between oxygen and carbon produces a barrier to rotation about the C—O bond of HOCH2+ of 19.6 Kcal/mole.When a pyramidal geometry is imposed upon the carbonium ion center of CH3CH2+, a typical three-fold barrier results. As the deviation from coplanarity increases there is a regular increase in the barrier height (1.72 Kcal/mole at the tetrahedral geometry), but the energy minimum remains at the same position in each case (60°). For HOCH2+, imposition of a pyramidal geometry on the carbonium ion center causes a change in both rotational barriers. One decreases slightly (from 19.6 to 15.4 Kcal/mole) and the other increases to 30.5 Kcal/mole. There is an accompanying change in the position of the minimum of the rotational potential, from 90° towards the gauche structure.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070305
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    A study of the AMO method as applied to the lithium metal. III. A method for calculating the total electronic energy of crystals in the LCAO approximation (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 537-546 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method is given for accurate calculation of the expectation value of the Hamiltonian of a crystal with respect to a single-determinant wave function of LCAO type. The method is partly based on numerical integration over one Wigner-Seitz cell. In principle, the calculations involve infinite summations over lattice sites; suitable truncation methods are devised.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070309
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    Spin projected extended Hartree-Fock equations (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 583-608 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The (spin projected) extended Hartree-Fock equations are derived and discussed in the general (“many λi”) case. The derivation is based on the corresponding generalized Brillouin theorem, substituting in its expression the spin projected DODS Slater determinant as a linear combination of determinants. The expressions obtained for the elements of the different matrices εcd (c = a or b, and d = a or b) occurring in the equations are analyzed. The transformation of the equations into the form of a pseudoeigenvalue problem and the LCAO form of the equations are given, too. Finally the relation to the Goddard's GF equations is discussed in detail.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070313
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  • 75
    Electronic Resource
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    Masthead (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070101
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    An application of Green's functions to the study of the vibration-translation coupling of trapped oscillators in a linear chain (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 195-213 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Green functions and Kubo linear-response theory are used to calculate the absorption coefficient of a collection of diatomic molecules embedded in a one-dimensional lattice. The effect of the environment is restricted to the coupling between the molecular internal vibration and lattice vibrations. For the molecular oscillators, both harmonic and anharmonic models are considered. The absorption line shape is expressed in closed form whether the molecular frequency falls outside or within the allowed phonon frequency range. In both cases a frequency shift is found. In the anharmonic case there is a broadening of the absorption lines. Expressions for the shift and line width are given.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070206
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    Integrals of quantum chemical interest in bases of laguerre functions. I. Functions of order 2l+2 (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 285-300 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Formulae are presented for the evaluation of some definite integrals in which the Laguerre orthogonal functions are contained. In some cases mechanical quadratures are to be preferred, and a scheme is presented for generating such a quadrature as it is needed.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070211
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  • 78
    Electronic Resource
    Electronic Resource
    Bounds for Hartree-Fock perturbation theory (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 345-355 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Upper and lower bounds for the second-order energy in both coupled and uncoupled Hartree-Fock perturbation theories are derived. Using these bounds inequalities are derived for the error in the geometric approximation.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070216
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  • 79
    Electronic Resource
    Electronic Resource
    Molecular integrals of relativistic effects with gaussian-type orbitals (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 365-381 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A mathematical analysis is presented of molecular integrals of relativistic interactions in molecules. The integrals are based on Gaussian-type orbitals and include those arising from variation of electron mass with velocity, one-electron Fermi contact interaction, electron spin-same-orbit interaction, electron spin-nuclear spin interaction, electron spin-spin contact interaction, electron spin-other-orbit interaction, electron spin-spin dipolar interaction and electron orbit-orbit interaction. The integrals are expressed in suitable forms for use in computer. It is also pointed out that the integrals are written essentially in terms of the overlap, nuclear attraction, electron repulsion, or field integrals.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070218
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  • 80
    Electronic Resource
    Electronic Resource
    Some developments in the spin-extended Hartree-Fock method (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 425-457 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: All the second-order density matrix spin components for the spin-extended Hartree-Fock method are obtained. The coefficients in the final formulae are only ωsM, ωsM±1, ωsM±2, where ωsM are the weights of pure states of spin s in the initial unprojected determinant with spin projection M. The eigenvalue problem for the best electron density natural orbitals in the spin-extended method is formulated. All the second-order transition density matrix spin components between pure spin basis functions built of orthogonal orbitals and distinguished by different core choice are also found. This basis may be used on CI calculations.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070303
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  • 81
    Electronic Resource
    Electronic Resource
    A theory for the construction of the irreducible representations of finite groups. II (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 1091-1097 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The restriction on a method for computing irreducible representations of finite groups, requiring that in the irreducible representation to be constructed, at least one group element has at least one nondegenerate eigenvalue, is removed. The method is thus shown to be applicable to an arbitrary finite group and constitutes a practical algorithm for handling groups of order less than 400.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070606
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  • 82
    Electronic Resource
    Electronic Resource
    The use of irreducible operators for determining the complete set of linearly independent crystal field parameters (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 1139-1144 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A general method is given for finding the complete set of linearly independent crystal field parameters from symmetry arguments. No recourse is made to expansions of the crystal field in terms of spherical harmonics. The core of the method lies in an extension of the known zero-trace property of tensor operators, to the case of irreducible operators.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070609
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  • 83
    Electronic Resource
    Electronic Resource
    Applications of Padé approximants of type II in partitioning technique (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 1193-1201 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Padé approximants of type II have been applied to solve equations of the type F(z) = 0. The method is compared with the first-order iteration procedure, the Aitken-Samuelson formula, and the Newton-Raphson tangential method. As a test example the partitioning technique in its most simple form is applied to the Hamiltonian of a rigid symmetric-top molecule in a static electric field. The proposed algorithm is found to be superior to the first-order procedure and the Aitken-Samuleson formula, and at least as effective as the Newton-Raphson method.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070614
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  • 84
    Electronic Resource
    Electronic Resource
    The jerusalem symposia on quantum chemistry and biochemistry. Edited by E. D. Bergmann and B. Pullman. Published by: The Jerusalem Academy of Sciences and Humanities. Jerusalem 1970, 1971, and 1972. (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 1221-1225 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070617
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  • 85
    Electronic Resource
    Electronic Resource
    Determination of one-centre core integrals from the average energies of atomic configurations (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 35-49 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: One-center core integrals for valence orbitals are determined from the experimental average energies of neutral atomic configurations from Li through Zn. These values are compared with those estimated from CNDO/1, “INDO/1”, CNDO/2, “INDO/2” and with theoretical values calculated from a pseudo-potential method. The agreement is good between values obtained from neutral atoms and from the psuedo-potential calculation except for the 3d orbitals of the transition elements where the theoretically calculated integrals over single ξ functions are not realistic. These two methods reproduce both term and average configuration energies for the first two rows of atoms; the semiempirical method reliably reproduces them for the third row. The CNDO/1 and INDO/1 methods underestimate atomic energies, while the CNDO/2 and INDO/2 procedures fail rather poorly.The propriety of using core integrals estimated semiempirically in molecular orbital calculations is discussed.
    Additional Material: 10 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070106
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  • 86
    Electronic Resource
    Electronic Resource
    Theorie des Orbitals Moleculaires: Recherche d'une Base STO Homogene pour les Atomes Alcalins et Leur Serie Isoelectronique (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 109-125 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method of direct treatment of valence electrons is proposed for the various 2S, 2P,2D, 2F states of the lithium, sodium, and potassium atoms and the corresponding isoelectronic ions. The function describing the outer electron, which is orthogonal to the wave functions of the electrons in the core, is given as a linear combination of generalized Laguerre functions, with effective charges Q = 1, 2 … equal to the charges of the core.A simpler analytical STO function, with non-integer principal quantum number n is then proposed.
    Additional Material: 11 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070111
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  • 87
    Electronic Resource
    Electronic Resource
    A study of the AMO method as applied to the lithium metal. II. The first-order density matrix and the shape of the fermi surface (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 521-536 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Alternant molecular orbitals for the lithium metal are constructed in different ways. The corresponding first-order density matrix is calculated for different shapes of the Fermi surface. Numerical methods to calculate the first-order density matrix are described.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070308
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  • 88
    Electronic Resource
    Electronic Resource
    CNDO/2 and MINDO/2 energy band structures of some homopolynucleotides (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 547-560 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The all-valence electron band structures of the periodic DNA models polyC, polyT, and polyA have been calculated with the aid of the CNDO/2 and MINDO/2 crystal orbital (CO) method.According to the obtained results the valence and conduction bands are always of π type. The widths of the bands are usually larger in the CNDO case, than those obtained for the same systems in the PPP CO approximation. On the other hand the MINDO results show similar widths as the PPP ones. The forbidden bandwidths are by 3-4 eV larger in the CNDO/2 case, than in the PPP one, while the MINDO/2 CO method has resulted in similar gaps like the PPP calculation.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070310
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  • 89
    Electronic Resource
    Electronic Resource
    Modified Gaussian functions and their use in quantum chemistry. I. Integrals (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 623-634 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A modified Gaussian function g(u, v, w, a, R) = const s(a, R) is considered where l = u + v + w, s (a, R) is a 1s-type Gaussian function centered at R, a is the coefficient in the exponent of the 1 s Gaussian function and X, Y, Z are components of R. General formulae are derived for overlap integrals, kinetic energy integrals, nuclear attraction integrals, and electron repulsion integrals, valid for any l. The formulae are much simpler than those derived by Huzinaga for Cartesian Gaussian functions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070315
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  • 90
    Electronic Resource
    Electronic Resource
    A nearly free electron model for the dihydrides of the Alkaline-Earth metals (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 667-674 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A simple, “nearly free electron” model for the dihydrides of Be, Mg, Ca, Sr and Ba is investigated. To zeroth order the valence electrons are assumed to form a free gas. Effects of band structure are included in second-order pseudopotential perturbation theory. The stability of three probable crystal structures is investigated, and lattice parameters are calculated for two different choices of the pseudopotential.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070404
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  • 91
    Electronic Resource
    Electronic Resource
    Computations on Heisenberg Spin ModelsSupported by the National Science Foundation, Washington, D.C. and the Robert A. Welch Foundation, Houston, Texas (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 647-665 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A computational approach for general Heisenberg spin Hamiltonians for a finite number of interacting doublet species is described. Maximum use of permutation and point group symmetry is incorporated in factorizing the secular equation. Associated problems in the computation of symmetric group characters, related frequencies, and selection of linearly independent kets from a large linearly dependent set are also solved.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070403
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  • 92
    Electronic Resource
    Electronic Resource
    An Ab Initio study of the permanganate ionThis research was supported in part by the National Science Foundation under Grant No. GP-10331. (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 725-737 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An ab initio self-consistent computation has been performed on the permanganate ion (MnO4-) in a large basis set of contracted gaussian functions. The ground state description as well as those of the first two excited states are discussed and compared with those obtained experimentally from photoelectron spectroscopy, ESCA, optical spectroscopy and magnetic circular dichroism.
    Additional Material: 11 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070410
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  • 93
    Electronic Resource
    Electronic Resource
    Electrostatic representations of molecular groups (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 1-13 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The treatment of electrostatic interactions between molecular groups is based on quantum mechanical electron density distributions. A general method is suggested using tesseral harmonic multipole expansions and representing each set of point multipoles by a cluster of discrete charges small with respect to atomic dimensions. The procedure is carried out for the amino group with an electron density derived from the wave function of ammonia. We evaluate the optical rotation of two aminopyrrolidones as a test case. Expansions are compared for several approximate wave functions for ammonia.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070103
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  • 94
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    Electronic Resource
    Announcements (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 637-637 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070317
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  • 95
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    Electronic Resource
    Hydrogen-like relativistic corrections for electric and magnetic hyperfine integralsPresented in part at the British Radio Spectroscopy Group Meeting “Hyperfine Interactions,” Manchester, April 1972, and at the Symposium on Frontiers in the Quantum Theory of Hyperfine Interactions, Helsinki, August 1972. A part of this work (by M. I.) was performed under the auspices of the U.S. Atomic Energy Commission. (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 785-806 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Expressions are derived for the n-dependent, hydrogen-like relativistic corrections to the magnetic dipole and electric quadrupole radial hyperfine integrals of an arbitrary atomic state.Good agreement has been obtained earlier between these corrections and the relativistic Hartree-Fock results for s1/2 states. The agreement remains good for the p1/2 states. For the p3/2 states in heavier atoms the hydrogenic corrections still reproduce the Hartree-Fock trend. For the higher l values the agreement is poor. Numerical tables are given for 1 ≤ Z ≤ 100 for the s1/2, p1/2, and p3/2 magnetic dipole cases and the p3/2 quadrupole case.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070415
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  • 96
    Electronic Resource
    Electronic Resource
    Optimization of molecular orbitals: Easy parametrizations of little rotations suitable for functional iteration (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 869-876 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The method of functional iteration applied to orbital optimization is proposed. The main problem, i.e., the most economical parametrization of the rotations of the molecular orbitals, is resolved. First and second derivatives of rotations with respect to the parameters are given. The fact that the orbital space can be decomposed in subspaces such that energy is invariant against transformations of these subspaces into themselves is explicitly taken into consideration.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070504
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  • 97
    Electronic Resource
    Electronic Resource
    Ab initio valence bond calculations. I. Methylene (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 893-903 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An ab initio valence bond (VB) method for calculating energies and wave functions for simple electronic systems is described and the results of its application to methylene are given together with extensive comparisons with previous theoretical results.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070506
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  • 98
    Electronic Resource
    Electronic Resource
    Gaussian orbitals optimized for lower bounds of hydrogenic atoms (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 951-958 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Various optimization criteria are compared for the hydrogen atom to find orbitals which improve lower bounds computed from the Weinstein, Temple, and Stevenson-Crawford formulas. Minimization of squared energy deviation, “variance,” is recommended because the resulting lower bound orbitals give excellent lower bounds, converge to the exact wave function, are relatively easy to optimize, and are insensitive to the estimated energy eigenvalue. New linear combinations of Gaussian orbitals which minimize the variance are presented for the 1s, 2s, 2p, 3s, 3p, and 3d orbitals. These orbitals are compared with previous linear combinations with regard to their expectation values and local properties.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070510
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  • 99
    Electronic Resource
    Electronic Resource
    Interactions between molecules in the neighborhood of a long linear molecule (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 991-998 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The third-order interaction between two nonpolar molecules due to the instantaneous induced dipole effect of an infinitely long linear molecule is assessed following arguments similar to earlier research on three-body effects. It is found that an attractive force favors small polar angles in approach to the linear molecule; such behavior could be of interest to processes such as those involved in replication of DNA.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070514
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  • 100
    Electronic Resource
    Electronic Resource
    Masthead (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070401
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