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  • 1985-1989  (374)
  • 1905-1909
  • 1987  (374)
  • Atomic, Molecular and Optical Physics  (275)
  • Genetics  (99)
  • 1
    Electronic Resource
    Electronic Resource
    Heredity and blood pressure in humans: an overview (1987)
    Springer
    Pediatric nephrology 1 (1987), S. 69-75 
    Details
    ISSN: 1432-198X
    Keywords: Blood pressure ; Essential hypertension ; Genetics ; Epidemiology
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract This paper presents a review of the genetic transmission of normal blood pressure and of essential hypertension. Familial aggregation of normal blood pressure has been reported in adults, in children and even in newborns. Blood pressure aggregation phenomenon, however, is the result of both a genetic component and shared environmental factors. More specific for each etiological factor were the studies of blood pressure aggregation in twins and in adopted children. Attention was focused on the Montreal Adoption Study. In essential hypertension, a Japanese study is reviewed showing the occurrence of hypertension in the offspring of hypertensive parents. The heterogeneity of essential hypertension is underlined and two of the multiple etiological factors are particularly considered for their genetic component: the response to salt intake and erythrocyte cation fluxes. The conclusion from the literature reviewed is that essential hypertension is a polygenic disease transmitted by polygenic systems.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00866887
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  • 2
    Electronic Resource
    Electronic Resource
    C4 isotype deficiency in IgA nephropathy (1987)
    Springer
    Pediatric nephrology 1 (1987), S. 136-139 
    Details
    ISSN: 1432-198X
    Keywords: IgA nephropathy ; Genetics ; Complement ; C4 ; Glomerulonephritis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract C4 and factor B typing were performed in 37 pediatric patients with primary IgA nephropathy. Null alleles for C4B occurred with a frequency of 26% in patients, as compared to 15% in healthy controls (NS). The phenotype of C4B deficiency (homozygous C4B null), however, was found in 16% of patients and 4% of controls (P〈0.05). Comparison of observed C4B phenotypes with those predicted from the Hardy-Weinberg equilibrium also confirmed an excess of C4B deficiency (P〈0.0005). In contrast, there was no evidence of distortion in the frequencies of the C4A null allele or phenotype, or of the factor B alleles. The data suggest that C4B deficiency may be one of multiple interacting factors contributing to the development of this glomerulopathy.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00849283
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  • 3
    Electronic Resource
    Electronic Resource
    Genetics of cystic kidney diseases (1987)
    Springer
    Pediatric nephrology 1 (1987), S. 397-404 
    Details
    ISSN: 1432-198X
    Keywords: Cystic kidneys ; Genetics ; Prenatal diagnosis ; Linkage studies ; Potter sequence
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Despite the high incidence of cystic kidney diseases, affected families are not usually well informed of the inheritance of these disorders. Genetic counselling must be based on precise diagnostic criteria. Detailed information on the different types of cystic kidney disease is summarized, including clinical features, pathology, radiology, prenatal diagnosis and the risk of recurrence. In addition, a genetic interpretation is given of the Caroli syndrome, Potter sequence as well as congenital hepatic fibrosis.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00849243
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  • 4
    Electronic Resource
    Electronic Resource
    Genetics of Alport's syndrome (1987)
    Springer
    Pediatric nephrology 1 (1987), S. 436-438 
    Details
    ISSN: 1432-198X
    Keywords: Alport's syndrome ; Genetics ; Heterogeneity
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract The pattern of inheritance in Alport's syndrome has been controversial for some time. Recent studies have clarified the mode of inheritance in this disease. Alport's syndrome is a heterogeneous disorder made up of a number of genetically distinct syndromes, with an autosomal dominant, an X-linked dominant and a rare autosomal recessive form. Clinical analysis shows that there are many distinct forms with or without nerve deafness, and with early or late occurrence of end-stage renal disease.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00849250
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  • 5
    Electronic Resource
    Electronic Resource
    Cloning and sequence of the mdh structural gene of Escherichia coli coding for malate dehydrogenase (1987)
    Springer
    Archives of microbiology 149 (1987), S. 36-42 
    Details
    ISSN: 1432-072X
    Keywords: Catabolite repression ; Genetics ; Malate dehydrogenase ; Molecular cloning ; Sequence ; CRP binding site ; Escherichia coli
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Abstract The malate dehydrogenase gene of Escherichia coli, which is susceptible to catabolite and anaerobic repression, has been cloned using plasmic pLC32-38 of Clarke and Carbon (1976). The nucleotide sequence was determined of a 2.47 kbp fragment, containing the mdh structural gene. All information necessary for expression of the mdh structural gene was mapped within a 1.3 kbp SphI-BstEII fragment. Compared with the untransformed wild type, transformations with pUC19 vector, containing this fragment, gave up to 40-fold more malate dehydrogenase activity in both E. coli wild type and mdh mutant recipients. Catabolite repression was not affected in the transformants. A possible CRP binding site in the promotor region of the mdh gene provides evidence for a co-regulation with fumA gene, the structural gene of fumarase, which is also subject to catabolite repression. The structures for transcription initiation and termination were similar to those previously described for E. coli. Amino acid sequence homologies between pro- and eucaryotic malate dehydrogenases are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00423133
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  • 6
    Electronic Resource
    Electronic Resource
    Pathologic features in two siblings with the Pena-Shokeir I syndrome (1987)
    Springer
    European journal of pediatrics 146 (1987), S. 283-287 
    Details
    ISSN: 1432-1076
    Keywords: Pena-Shokeir I syndrome ; Facial anomalies ; Ankylosis ; Pulmonary hypoplasia ; Genetics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Two siblings whose clinical and pathologic features were consistent with the “Syndrome of camptodactyly, multiple ankyloses and pulmonary hypoplasia” originally described by Pena and Shokeir were examined at autopsy. Additional features were intrauterine growth retardation, immaturity of the central nervous system (CNS) and atrophy of skeletal muscles. Our data suggest that CNS damage may cause the complicated phenotypic abnormalities of the syndrome.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00716474
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  • 7
    Electronic Resource
    Electronic Resource
    Epilepsy with primarily generalized myoclonic-astatic seizures: a genetically determined disease (1987)
    Springer
    European journal of pediatrics 146 (1987), S. 550-554 
    Details
    ISSN: 1432-1076
    Keywords: Epilepsy ; Genetics ; Myoclonic-astatic seizures
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract This paper presents case reports of patients suffering from myoclonic-astatic and stimulus-sensitive myoclonic seizures, respectively. It gives details of clinical and EEG data in the pertinent families. This is discussed in the context of controversial nosographic concepts of epilepsies with myoclonic seizures, and of the results of extensive family investigations. The findings demonstrate the decisive importance of hereditary factors in the pathogenesis of myoclonic and myoclonic-astatic epilepsy, the genetic background of which is probably polygenic.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02467351
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  • 8
    Electronic Resource
    Electronic Resource
    Genetics of α-amylases from rye endosperm (1987)
    Springer
    Theoretical and applied genetics 73 (1987), S. 440-444 
    Details
    ISSN: 1432-2242
    Keywords: Secale cereale L. ; Genetics ; α-Amylase ; Isozymes ; Modifiers
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Summary Fifteen inbred lines of rye, F1 and F2 progenies from crosses between lines were studied using polyacrylamide gel electrophoresis. Conventional genetic analysis of α-amylase zymograms showed that the 19 bands detected in the endosperm of germinating caryopses were controlled by three linked structural loci and one independent modifying locus, which influenced the electrophoretic mobility of isozymes. Two codominant alleles were found at the α-Amy1, α-Amy2 structural loci and the M-α-Amy modifying locus while the α-Amy3 locus had three alleles. Double-banded expression of the α-amylase alleles was probably due to the simultaneous presence of modified and unmodified forms of isozymes on the zymogram.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00262513
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  • 9
    Electronic Resource
    Electronic Resource
    Morphology and ultrastructure of 11 barley shrunken endosperm mutants (1987)
    Springer
    Theoretical and applied genetics 74 (1987), S. 177-187 
    Details
    ISSN: 1432-2242
    Keywords: Barley ; Grain development ; Mutants ; Ultrastructure ; Genetics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Summary Eleven Na-azide induced barley shrunken endosperm mutants expressing xenia (sex) were characterized genetically and histologically. All mutants have reduced kernel size with kernel weights ranging from 11 to 57% of the wild type. With one exception, the mutant phenotypes are ascribable to single recessive mutant alleles, giving rise to a ratio of 3∶1 of normal and shrunken kernels on heterozygous plants. One mutant (B10), also monofactorially inherited, shows a gene dosage dependent pattern of expression in the endosperm. Among the 8 mutants tested for allelism, no allelic mutant genes were discovered. By means of translocation mapping, the mutant gene of B10 was localized to the short arm of chromosome 7, and that of B9 to the short arm of chromosome 1. Based on microscopy studies, the mutant kernel phenotypes fall into three classes, viz. mutants with both endosperm and embryo affected and with a non-viable embryo, mutants with both endosperm and embryo affected and with a viable embryo giving rise to plants with a clearly mutant phenotype, and finally mutants with only the endosperm affected and with a normal embryo giving rise to plants with normal phenotype. The mutant collection covers mutations in genes participating in all of the developmental phases of the endosperm, i.e. the passage from syncytial to the cellular endosperm, total lack of aleurone cell formation and disturbance in the pattern of aleurone cell formation. In the starchy endosperm, varying degrees of cell differentiation occur, ranging from slight deviations from wild type to complete loss of starchy endosperm traits. In the embryo, blocks in the major developmental phases are represented in the mutant collection, including arrest at the proembryo stage, continued cell divisions but no differentiation, and embryos deviating only slightly from the wild type.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00289966
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  • 10
    Electronic Resource
    Electronic Resource
    Influence of genetic variance on sodium sensitivity of blood pressure (1987)
    Springer
    Journal of molecular medicine 65 (1987), S. 101-109 
    Details
    ISSN: 1432-1440
    Keywords: Blood Pressure ; Hypertension ; Salt ; Sodium ; Genetics ; Twin Model ; Salt Restriction
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary To examine the effect of genetic variance on blood pressure, sodium homeostasis, and its regulatory determinants, we studied 37 pairs of monozygotic twins and 18 pairs of dizygotic twins under conditions of volume expansion and contraction. We found that, in addition to blood pressure and body size, sodium excretion in response to provocative maneuvers, glomerular filtration rate, the renin-angiotensin system, and the sympathetic nervous system are influenced by genetic variance. To elucidate the interaction of genetic factors and an environmental influence, namely, salt intake, we restricted dietary sodium in 44 families of twin children. In addition to a modest decrease in blood pressure, we found heterogeneous responses in blood pressure indicative of sodium sensitivity and resistance which were normally distributed. Strong parent-offspring resemblances were found in baseline blood pressures which persisted when adjustments were made for age and weight. Further, mother-offspring resemblances were observed in the change in blood pressure with sodium restriction. We conclude that the control of sodium homeostasis is heritable and that the change in blood pressure with sodium restriction is familial as well. These data speak to the interaction between the genetic susceptibility to hypertension and environmental influences which may result in its expression.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01728599
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  • 11
    Electronic Resource
    Electronic Resource
    Deviation from morphological intermediacy in interstrain hybrids of rainbow trout, Salmo gairdneri (1987)
    Springer
    Environmental biology of fishes 18 (1987), S. 249-256 
    Details
    ISSN: 1573-5133
    Keywords: Developmental rate ; Genetics ; Inheritance ; Meristic ; Salmonidae
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Synopsis Deviations from morphological intermediacy in six first generation hybrids between three hatchery strains of rainbow trout, raised in a common environment, are reported. Hybrids have higher mean counts of four meristic characters than their maternal parental strain in a significantly greater number of cases (18 out of 24). Furthermore, eight of eleven hybrid indices are not intermediate. These results are discussed in reference to several mechanisms and models proposed to account for observed responses of meristic characters to environmental and genetic influences.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00004878
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  • 12
    Electronic Resource
    Electronic Resource
    The effect of the 4B chromosomes of hexaploid wheat on the growth and regeneration of callus cultures (1987)
    Springer
    Theoretical and applied genetics 74 (1987), S. 439-444 
    Details
    ISSN: 1432-2242
    Keywords: Wheat ; Callus ; Regeneration ; Tissue culture ; Genetics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Summary Calli were initiated from immature embryos of nine lines of hexaploid wheat (Triticum aestivum L. em. Thell). These were the euploid lines Chinese Spring and Cappelle-Desprez, a line of Chinese Spring ditelocentric for the long arm of 4B, four substitution lines of Chinese Spring in which chromosome 4B has been replaced by its homologues from different wheat varieties and substituted into Chinese Spring and a substitution line of Besostaya I 4B into Cappelle-Desprez. The calli from these lines were found to differ in their growth rates and morphogenic and regenerative activities. The substitution of different 4B chromosomes into Chinese Spring significantly increased morphogenesis and shoot regeneration from callus. The potential for developing wheat lines with improved culture characteristics is discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00289818
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  • 13
    Electronic Resource
    Electronic Resource
    Regulation of NAD metabolism in Salmonella typhimurium: Genetic analysis and cloning of the nadR repressor locus (1987)
    Springer
    Molecular genetics and genomics 208 (1987), S. 279-287 
    Details
    ISSN: 1617-4623
    Keywords: NAD metabolism ; Regulation ; nadR ; Salmonella typhimurium ; Genetics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Summary The nadR locus (99 min) controls the transcription of several genes involved with either the biosynthesis (nadAB) or recycling (pncB) of NAD in Salmonella typhimurium. Point mutations in this locus were found to cause defects either in the transport of nicotinamide mononucleotide (PnuA-), the regulation of nadAB (NadR-) or both transport and regulation (PnuA-NadR-). Deletions or insertions into nadR always resulted in the PnuA- NadR- phenotypes. Merodiploids constructed with various combiminations of PnuA-, NadR- or PnuA-NadR- strains indicate a single complementation group. The results suggest the NadR product is a bifunctional regulatory protein. Operon fusions to lacZ (nadR:: Mud1-8) were used to show that nadR is not autoregulated and is transcribed in a clockwise direction. The gene was also cloned and located within a 2 kb EcoR1-BglII fragment.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00330454
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  • 14
    Electronic Resource
    Electronic Resource
    Analysis of the K1 capsule biosynthesis genes of Escherichia coli: Definition of three functional regions for capsule production (1987)
    Springer
    Molecular genetics and genomics 208 (1987), S. 242-246 
    Details
    ISSN: 1617-4623
    Keywords: E. coli ; Genetics ; Polysaccharide biosynthesis ; Secretion
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Summary Transposon and deletion analysis of the cloned K1 capsule biosynthesis genes of Escherichia coli revealed that approximately 17 kb of DNA, split into three functional regions, is required for capsule production. One block (region 1) is required for translocation of polysaccharide to the cell surface and mutations in this region result in the intracellular appearance of polymer indistinguishable on immunoelectrophoresis to that found on the surface of K1 encapsulated bacteria. This material was released from the cell by osmotic shock indicating that the polysaccharide was probably present in the periplasmic space. Insertions in a second block (region 2) completely abolished polymer production and this second region is believed to encode the enzymes for the biosynthesis and polymerisation of the K1 antigen. Addition of exogenous N-acetylneuraminic acid to one insertion mutant in this region restored its ability to express surface polymer as judged by K1 phage sensitivity. This insertion probably defines genes involved in biosynthesis of N-acetylneuraminic acid. Insertions in a third block (region 3) result in the intracellular appearance of polysaccharide with a very low electrophoretic mobility. The presence of the cloned K1 capsule biosynthesis genes on a multicopy plasmid in an E. coli K-12 strain did not increase the yields of capsular polysaccharide produced compared to the K1+ isolate from which the genes were cloned.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00330449
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  • 15
    Electronic Resource
    Electronic Resource
    Genetic Significance of the relationship between absolute total finger ridge count and its variability (1987)
    Springer
    International journal of anthropology 2 (1987), S. 141-149 
    Details
    ISSN: 1824-3096
    Keywords: Absolute finger ridge count ; Genetics ; Dermatoglyphics ; India ; Major gene
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Abstract In order to test the hypothesis of a major gene effect on absolute total finger ridge count (ATFRC), the nature of relationship between mean ATFRC and its variability was evaluated in a series of 47 population samples from India. Regression analysis showed that both the standard deviation and the coefficient of variation are significantly related to mean ATFRC, and about 35% of the variation in ATFRC is explained by the dependent variable coefficent of variation. These results support the hypothesis of a major gene effect on the trait ATFRC.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02442360
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  • 16
    Electronic Resource
    Electronic Resource
    Introduction (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 1-1 
    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.560310102
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  • 17
    Electronic Resource
    Electronic Resource
    Geometrical energy derivative evaluation with MRCI wave functions (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 33-44 
    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 theory of MCSCF and CI energy derivatives with respect to geometrical variations is briefly reviewed with special attention given to the MCSCF and MRCI energy gradients. A computational procedure is proposed for MRCI energy gradients that does not require the solution to any “coupled-perturbed MCSCF” equations, it does not require any expensive direct-CI matrix-vector products involving derivative integrals, and it does not require any derivative integrals to be transformed from the AO basis to the MO basis. An additional feature is that it does not require any changes to existing MCSCF gradient evaluation programs in order to compute MRCI gradients. The only difference in the two cases is the exact nature of the data passed to the gradient evaluation program from the previous steps in the computational procedure. The additional effort required to compute the entire MRCI energy gradient vector is approximately that required for one additional iteration of the MRCI diagonalization procedure and for one additional MCSCF iteration. For large scale MRCI wave functions, the MRCI energy gradient evaluation should only require about 10% of the effort of computing the wave function itself. This computational procedure removes a major computational botleneck of potential energy surface evaluation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310105
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  • 18
    Electronic Resource
    Electronic Resource
    Reactive scattering in hyperspherical coordinates (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 65-71 
    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: Preliminary results are presented for transition probabilities in the H + H2 system derived from an adiabatic representation in terms of surface functions on hyperspheres. Special attention is given to the resonance structure for transition probabilities in the first vibrational level.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310108
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  • 19
    Electronic Resource
    Electronic Resource
    Excitation energies, oscillator strengths, and frequency dependent polarizabilities of Be: Comparison of TDHF, EOM (second order), and MCTDHF (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 99-112 
    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: Low-lying excitation energies from the ground state of Be were calculated using a basis set of 61 Cartesian Gaussian functions. Three approximations were employed: the time-dependent Hartree-Fock (TDHF), second-order equations-of-motion (EOM), and multiconfigurational time-dependent Hartree-Fock (MCTDHF). The TDHF excitation energies are 0.5-1.1 eV lower than experiment, and the EOM values are 0.3-1.2 eV lower than experiment, whereas the MCTDHF excitation energies deviate on the absolute average from experiment by only 0.03 eV. We found that in an MCTDHF calculation, any proper MCSCF stationary point is a good reference (i.e., initial) state, not just the ground state. Experimental values for oscillator strength are accurately known only for the 2s2X1S → 2s2p1P0 transition. The TDHF value and the MCTDHF value agree with experiment, but the EOM value does not. The agreement of the TDHF value with experiment seems to be coincidental, because for higher lying transitions the TDHF values differ by approximately a factor of two or more from the more accurate MCTDHF. Frequency independent polarizabilities, α(0), were also calculated with the TDHF, HRPA, and MCTDHF and frequency dependent polarizabilities, β(ω), were calculated with the MCTDHF. No experimental data for Be polarizabilities exist, but we expect the MCTDHF values to be among the most accurate calculations available.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310112
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  • 20
    Electronic Resource
    Electronic Resource
    Cellular spin resonance inversion by ion-induced dipolesThe editors regret the passing of Prof. Herbert A. Pohl. This manuscript was originally submitted to the Proceedings of the Sanibel 1986 Quantum Biology Meeting. It was completed by Prof. Pohl's son, Dr. Douglas Pohl of Georgia College in Milledgeville, GA. (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 19-29 
    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: Cellular spin resonance (CSR) or electrorotation is the spinning of cells or other particulate matter in rotating electric fields. The spin rate of the (bio)particle varies markedly with the applied frequency and often is seen to have rather sharp maxima as the frequency is varied. In certain frequency ranges, living cells often are observed to undergo a striking inversion of their spin rate and then spin counter-clockwise (CCW) while the direction of rotation of the applied electric field is clockwise (CW).The CSR spectra are presumably due to dipolar interactions with the applied field, as are the spectra obtained by straightforward dielectrophoresis (DEP) techniques. The two spectra, however, differ radically in the low frequency ranges (below about 1 MHz). It is our objective to explain this apparently anomalous behavior.We believe that the anomaly appears primarily because one is comparing rotational with translational force responses. In the DEP techniques, the simpler translational force arising from the comparative polarizability of cell versus medium (water) gives a straightforward measure of the differential polarizability owing to volume and surface effects pro forma. In the CSR techniques the spin rate reflects the torque on the cells and hence emphasizes polarization at the outer periphery of the cells rather than that of the average overall polarizability.The problem is considered in terms of a living or dead cell rotating with an angular velocity Ω in a fluid medium of viscosity η when it is subject to an electric field rotating at angular frequency ω. It is observed in many experiments that Ω ≪ ω, and also that the sign of Ω for the same cell can change from CW to CCW and back to CW as the applied frequency ω of the CW electric field is increased. Moreover, the sign and magnitude of the CSR spectra differ for living and dead cells. All of these experimental results can be explained quantitatively by using Maxwell's equations and the dielectric properties of a lossy dielectric sphere in an ionically conductive dielectric fluid.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320104
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  • 21
    Electronic Resource
    Electronic Resource
    Fixed closest distance of approach dipole potential mapping: An effective alternative to the monopole isopotential approach (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 181-191 
    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 has been shown that an easier procedure to the study of molecular electrostatic potentials than the prevalent monopole isopotential approach is to use a dipole as the mapping device: allow the dipole to move on a geometrical surface enclosing the molecule such that the distance between the surface and the nearest atoms of the molecule (closest distance of approach) is fixed, say at 2 Å, calculate the electrostatic interaction energy between the molecule and the dipole at different points of the surface, and let the dipole orient itself along the minimum energy direction and treat these minimum energies as the desired electrostatic potentials. Thus the favorable binding sites of a given molecule for other species along with their relative orientations can be obtained. This procedure has been applied to the nucleic acid bases using the necessary input data from two independent sources. Thus success of the procedure in predicting important features of molecular electrostatic potentials has been demonstrated.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320204
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  • 22
    Electronic Resource
    Electronic Resource
    Direct calculation of the Hartree-Fock interaction energy via exchange-perturbation expansion. The He … He interaction (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 149-164 
    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 Hartree-Fock (HF) equations for the (He)2 system are solved using a suitable exchange perturbation technique. The HF interaction energy is then obtained directly from a rapidly convergent iteration procedure. The method remains convergent for short interatomic distances, where the interaction energy surpasses the energy of intraatomic excitations. The fast convergence of the method is a result of the proper treatment of the exchange-deformation effects. In the region of the van der Waals minimum, these effects account for 50% of the HF deformation energy.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320202
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    Electronic Resource
    Symmetry orbitals for one-electron band-structure computations of one-dimensional crystals (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 249-264 
    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 algorithm to derive symmetry orbitals for one-electron band-structure calculations of one-dimensional crystals presented by Božović and Delhalle [1] has been applied to extend the explicit formulation of symmetry-adapted linear combinations of Bloch sums to any line group isogonal to Cn or Cnv. We also point out how the transformation matrices that block-diagonalize the one-electron eigenvalue equation H(k)C(k) = S(k)C(k)E(k) can be determined. Finally, the extended-Hückel block-matrix dimensions of some typical quasi-one-dimensional transition metal compounds have been tabulated in order to give a measure for computational savings achievable by this technique.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320208
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  • 24
    Electronic Resource
    Electronic Resource
    Masthead (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987) 
    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.560320301
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  • 25
    Electronic Resource
    Electronic Resource
    Alternant systems and their properties (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 313-347 
    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: Neutral, ionic, and complete alternant systems are studied using the alternancy symmetry adapted (ASA) approach. This approach is based on an explicit construction of ASA operators that are up to the sign invariant with respect to the particle-hole symmetry transformation. These operators serve as building blocks of alternant systems, and they determine their characteristic properties. All Hamiltonians describing neutral alternant systems are explicitly constructed. Up to some minor restrictions, all Hamiltonians describing ionic and complete alternant systems are also explicitly constructed. Inversely, given a Hamiltonian Ĥ in a second quantization notation, one can easily check whether or not this Hamiltonian describes a neutral (ionic, complete) alternant system. All linear properties characteristic to neutral (ionic, complete) alternant systems are obtained. In particular, all one- and two-particle properties are derived in an explicit form. The properties obtained substantially generalize “classical” properties of alternant systems such as, in the case of neutral alternant systems, uniform charge density distribution, vanishing bond orders between atomic sites of the same parity, and alternancy selection rules for the electric dipole transitions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320304
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  • 26
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    Electronic Resource
    The theory of chemical reaction dynamics. Edited by D. C. Clary, D. Reidel Publishing Company, Dordrecht, Holland, 1986 (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 397-397 
    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.560320308
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  • 27
    Electronic Resource
    Electronic Resource
    Masthead (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987) 
    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.560320401
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  • 28
    Electronic Resource
    Electronic Resource
    The functional derivatives of the Rayleigh's quotient - concept and applications (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 451-456 
    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 entity of generalized Rayleigh's quotient is introduced. A formalism involving calculation of the functional gradient and Hessian of the quotient reveals several properties that lean on the variational approach to the direct optimization of the ground state wave function. In particular, the link between a minimization of the generalized quotient and the solution to the “nonlinear Schrödinger equation” is elucidated. The concept of functional derivatives enables us to perform a direct optimization of the trial ket through the Newton-Raphson or the augmented Hessian method. Eventually, a “universal” perturbation theory is derived.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320405
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  • 29
    Electronic Resource
    Electronic Resource
    Structure and properties of nonclassical polymers. V. On a class of nonalternant polymers with localized nonbonding bands (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 491-499 
    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 investigations on nonclassical polymers [4, 6, 12] have been extended to a new class of quasi-one-dimensional hydrocarbons. The latter are characterized by the occurrence of an infinitely narrow nonbonding band, originating from a new type of structural peculiarity. In contrast to the systems considered so far, the new polymers exhibit a strictly localized nonbonding band.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320409
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  • 30
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    Electronic Resource
    Handbook of gaussian basis sets: A compendium for ab-initio molecular orbital calculations. By Raymond Poirier, Roy Kari, and Imre Csizmadia. Elsevier science publishers B.V., Amsterdem, 1985 (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 549-549 
    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.560320414
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  • 31
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    Electronic Resource
    Pair-excitation MCSCF treatment of small molecules in an optimized Slater-Transform-Preuss basis set (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 551-562 
    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: Pair-excitation multiconfigurational self-consistent field (PEMCSCF) treatment of 11 small molecules (LiH, BeH2, BH3, BF, CH4, C2H4, C2H2, CH2O, NH3, H2O, and HF) has been carried out in a minimum basis set of Slater Transform Preuss functions as fitted by six cartesian gaussians (STP-6G). The advantages of accuracy without using a split basis are shown by comparison to familiar 4-31G and 6-31G calculations using molecular geometries optimized with STO-6G basis sets. A benefit is shown for the use of minimum basis fitted to STP functions: they overemphasize long-tail radial dependence to achieve long range basis sensitivity without increasing the basis size at the AO-to-MO transformation step in the configuration interaction portion of the MCSCF algorithm. Fully optimized STP-6G parameters are given and appear to be transferable as shown for acrolein. A FORTRAN listing of the full least squares fitting algorithm is available* for in situ generation of STP-6G orbitals energetically superior to 4-31G, or a less accurate STP-6G 1S, 2S, and 2P basis may be scaled directly as if they were STO-6G functions, but with considerably lower energy that with an STO-6G basis.
    Additional Material: 9 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320502
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  • 32
    Electronic Resource
    Electronic Resource
    A gauge-variational calculation of molecular diamagnetic susceptibility (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 575-589 
    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 order to avoid the determination of the perturbed wave function in the susceptibility calculation of closed shell molecules, several authors have developed gauge-variation methods based on Rebane's work. The present work illustrates that introduction of a certain restriction in the gauge-variation method makes the susceptibility calculations exceptionally simple. The restriction involves the use of the Coulomb gauge so that the gauge-function satisfies Laplace's equation. The restriction was dictated by the demonstration of gauge-invariance of the Rayleigh-Schrouml;dinger perturbation theory of diamagnetism. The method with the prescribed restriction has been applied to the H2O molecule, as an example, to demonstrate the advantages.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320504
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  • 33
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    Electronic Resource
    Spin-Independent alternant systems (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 621-653 
    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: Spin-independent alternant systems are analyzed using the alternancy symmetry adapted (ASA) approach. This approach is based on an explicit construction of ASA operators that either commute (altemant) or anticommute (antialternant) with the particle-hole symmetry operator K̂. The method yields an explicit construction and identification of all spin-independent Hamiltonians that describe altemant systems (neutral and/or ionic) as well as an explicit identification of all linear properties characteristic to these systems. It also establishes the connection between the spin-eigenstates and the particle-hole symmetry.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320602
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    Electronic Resource
    The intramolecular conversion of monothioformic acid: An ab initio study (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 685-697 
    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 complete description of the rotational isomerism of monothioformic acid is presented. Ab initio results concerning the barrier heights and the energy difference between the stable isomers are in good agreement with the experimental data. A reduced potential function deduced from our calculations has been used to characterize the kinetics and thermodynamics of the rotational isomerization. The reported ab initio values of equilibrium constants are in good agreement with the experimental ones. From the analysis of the available experimental data, we have found that the free energy and enthalpy behavior are quite similar and that no noticeable entropy contributions are involved in the internal rotation, in agreement with previous studies on unimolecular isomerization processes.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320606
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    Electronic Resource
    Electronic Resource
    Sanibel Symposium (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 723-723 
    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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320610
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    Electronic Resource
    Electronic Resource
    In memory of Professor Albert Szent-Györgyi (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 1-1 
    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.560320803
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  • 37
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    Equilbrium geometry and electrical polarizability of formic acid, formamide and their cyclic hydrogen-bonded paris (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 85-103 
    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 equilibrium geometry, stabilization energy, and electric polarizability of formic acid, formamide, and the three possible cyclic hydrogen-bonded pairs are obtained by ab initio calculations using the STO-3G, 4-31G, and 6-31G** bases. These three properties are found to be very much dependent on the basis set extension. The polarizability of the dimers is found to be basically additive in contribution from the monomeric moieties.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320813
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  • 38
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    Electronic Resource
    A method for the characterization of molecular conformations (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 133-147 
    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 the course of conformational motions of molecules the changes in shapes of electronic charge distributions follow that of the nuclear framework. However, this coupling between the changes in the nuclear geometry and electron density may depend on the actual nuclear displacement; the coupling may be weak or strong for a given conformational motion. It is of some interest to analyze how faithfully the charge density variations follow the nuclear displacements in a family of conformational rearrangements. In certain cases small conformational changes may induce large changes in the shape of charge density distributions, while in other cases large and qualitatively important conformational changes may involve qualitatively inessential distortions in the shape of electron distributions. In this article we describe a new classification of conformations based on those domains of nuclear configuration space within which the „shape groups“ (symmetry independent homology groups) of the electric charge density remain invariant. Such an analysis might be valuable when seeking correlations between molecular structure and certain biological or biochemical activities.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320817
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  • 39
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    Electronic Resource
    Unified analytical evaluation of the two-center coulomb and hybrid integrals over slater-type orbitals (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 565-567 
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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: Two-center Coulomb and hybrid integrals are combined into a single expression by use of the formulas given by the author for the expansion of real and complex STO's about a point displaced from the orbital center. The final results are expressed in terms of the overlap integrals between STO's. Analytical formulas for the evaluation of these integrals have been established recently by the author.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310402
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    A unified theory of the stability of benzenoid hydrocarbonsDedicated to Prof. A. Gołȩbiewski (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 581-590 
    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 spectral density operator technique is proved to be a convenient tool for derivation of approximate topological formulae for total pi-electron energy (Epi) of benzenoid hydrocarbons (BHs). Developed mathematical formalism points out a common origin of three different measures for the stability of BHs, namely: resonance energy (RE), number of Kekule structures (K) and HOMO-LUMO separation (XHL). In turn, a novel topological invariant corresponding to “normalized” RE is derived. Numerical calculations for a representative set of BHs demonstrate effectiveness of the present approach. Various approaches to an estimation of BH stabilities are discussed.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310404
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    Electronic Resource
    A computational study of some isomerization equilibria and their possible relation to vinyl chloride carcinogenicity (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 569-579 
    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: There is considerable evidence indicating that the primary in vivo DNA alkylation product of vinyl chloride, believed to be responsible for its carcinogenicity, is the 7-N-(2-oxoethyl) derivative of guanine. Using a representative keto-enol system, we have studied computationally two possible equilibria involving this adduct. The first is between the 2-oxoethyl derivatives of the keto and enol forms of the representative system, whereas the second is between the 2-oxoethyl derivative of the keto form and the corresponding hemiacetal. In the case of the analogous guanine derivatives, such equilibria could lead to disruption of the hydrogen bonding between guanine and cytosine in DNA and could cause miscoding and replicational and transcriptional errors. An ab initio self-consistent field molecular orbital study has been carried out using the GAUSSIAN 82 system of programs. Optimized structures and energies have been calculated at the 2-21G level for the representative keto-enol system and its 2-oxoethyl and hemiacetal forms. The formation of the 2-oxoethyl adduct was found to have no significant effect upon this keto-enol equilibrium, which strongly favors the keto form. Our calculations further show hemiacetal formation to be an unlikely possibility for this system. On the basis of these results and recent data on guanine tautomers, we speculate about the analogous equilibria involving the guanine derivatives.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310403
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    Electronic Resource
    Electronic Resource
    Selection rules in alternant systems (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 591-603 
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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 CI space Xn generated by n electrons moving over 2n spin orbitals is considered. It is shown that the transitions between different eigenstates ψi ∊ Xn of alternant and weakly alternant Hamiltonians are governed by some special selection rules. These selection rules are characteristic to alternant systems, and they do not apply to nonalternant systems. The set of all such selection rules can be easily derived from the splitting theorem. In particular, the selection rules associated with spin independent alternant systems are considered. As an example, the PPP Hamiltonian Ĥp describing netural alternant hydrocarbons is treated. In the case of electron dipole transitions between eigenstates ψi ∊ Xn of the Hamiltonian Ĥp, the selection rules obtained are in agreement with the selection rules derived previously by Pariser and McLachlan.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310405
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    Electronic Resource
    Algebraic structure count of rotagraphs (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 605-609 
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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: An asymptotic formula describing a dependence of the algebraic structure count (ASC) of the even-membered rotagraphs on its size (N) is derived from the backfolding theorem for the electronic band structure. This new result imposes very strict constrains on ASC as a function of N.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310406
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    Unitary transformation on the model space. Comparison of Brandow's and Kirtman's versions of quasidegenerate many body perturbation theory (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 625-638 
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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: In this paper we study the unitary transformations on the model space in quasidegenerate many body perturbation theory (QDMBPT). From this point of view we compare Brandow's and Kirtman's versions of QDMBPT up to the fifth order of perturbation expansion. We show that, starting from Brandow's QDMBPT, we can derive various versions of effective Hamiltonians order by order, of which the Kirtman's version is the simplest one. The operator of unitary transformation we express through the correlation operator.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310408
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  • 45
    Electronic Resource
    Electronic Resource
    Generalized Hellmann-Feynman theorem in the Xα method (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 639-647 
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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: In the Xα method a generalized Hellmann-Feynman theorem has been derived, and its most important applications are presented. A formula for electronegativity using the definition of electronegativity given by Iczkowski and Margrave and the magnetic nuclear shielding factor and its relation to the electronegativity have been obtained. The virial theorem of the Xα method has also been derived with the aid of the Hellmann-Feynman theorem.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310409
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  • 46
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    Theoretical studies on conformational preferences of modified nucleic acid base N6-(N-glycylcarbonyl) adenineNCL communication number 3891. (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 611-623 
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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: Conformational preferences of modified nucleic acid base N6-(N-glycylcarbonyl) adenine, gc6Ade, have been investigated using the quantum chemical PCILO (Perturbative configuration interaction using localized orbitals) method. The multidimensional conformational space has been searched using selected grid points formed by combining various torsion angles that take favored values derived from energy variation with respect to each torsion angle individually. The theoretically predicted most stable, minimum energy conformation of the molecule is such that the substituent on N(6) spreads away from the imidazole moiety of the adenine ring, thus keeping distal orientation. The preferred molecular orientation is stabilized by an intramolecular hydrogen bond from N(11)H of the amino acid to N(1) of the adenine. The carboxylic group of the substituent is trurned away in relation to N(11)H…N(1) and is perpendicular to the plane through the rest of the moleculeThe alternative stable conformation corresponding to an 0.8 kcal/mol higher energy has a coplanar carboxylic group turned towards the same side as N(11)H…N(1) and is exhibited in the crystal structure of the nucleoside derivative, gc6A. Energetically, the carboxyl group may change its orientation over a wide range, without much destabilization. This suggests probing by the carboxyl group of the molecular environment in the vicinity of the anticodon in tRNA.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310407
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    Intermolecular interactions: Reliability of results obtained for small hydrogen bonded dimers by Claverie's method (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 649-662 
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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: Energies and geometries for a number of small hydrogen bonded dimers have been calculated by semiempirical method based on a perturbation approach. Results have been compared with experimental and the best theoretical data. A quite good description of equilibrium configurations has been obtained in every case when local multipoles from sufficiently accurate wave functions have been used. Hydrogen bond lengths have not been predicted with sufficient precision. Results indicate, however, that it should be possible to achieve improvement in the framework of the applied calculation scheme by modification of the parameter values.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310410
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    Electronic Resource
    Brillouin zone treatment in total energy calculations of Peierls distorted chains (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 131-136 
    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: Most band structure calculations approximate the integral over the Brillouin zone of momentum (i.e., wave vector) dependent properties with an appropriately weighted sum over a discrete set of points in the Brillouin zone. The best choice for such a set of points has long been a point of discussion in crystalline band structure calculations. For one-dimensionally periodic systems, however, the usual choice of points has been evenly spaced points in the one-dimensional Brillouin zone with equal weights. We have analyzed the exact error for the integral over the π band of a tight-binding model of trans-polyacetylene as a function of bond alternation. We find that the error in π band energy decreases in magnitude as q-2, where q is the total number of points treated in the Brillouin zone, for the metallic polyacetylene system with equal bond lengths. As bond alternation increases, however, we find that the error in π band energy decreases in magnitude roughly exponentially as a function of bond alternation for any given value of q. We find that this systematic change in error as a function of bond alternation can lead to either apparent overestimation or underestimation of the equilibrium dimerization and stabilization energy of Peierls distorted systems using first-principles total energy calculations.
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560320716
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    Electronic Resource
    A dynamical approach to electron transfer reactions (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 321-339 
    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 time-dependent approach to molecular dynamics involving both electrons and nuclei is formulated to study the interaction between electronic structure and nuclear geometry during electron transfer processes. The formulation uses the time-dependent variational principle to obtain a Hamiltonian system of first-order ordinary differential equations for wave function parameters from the quantum mechanical Schrödinger equation. We apply the formulation to a two-level model. In this first application, the nuclei are treated classically. The electron transfer process in both the “normal” and the “abnormal” case is studied and discussed. The role of the nuclear motion in the electron transfer process is clearly exhibited in both two and three moiety systems. For small coupling the difference in evolution between the dynamics using adiabatic and diabatic basis states shows the importance of nuclear motion in the process. Then various aspects of applications to realistic systems are discussed, and the techniques to treat those applications are outlined.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320734
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  • 50
    Electronic Resource
    Electronic Resource
    Complex perturbation and deperturbation procedures applied to photofragmentation cross-section calculations (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 377-387 
    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 procedure to calculate resonance energies that is based on the addition of a complex perturbation to a one-channel or multichannel description of a quantum system. The perturbation has the effect of modifying the boundary conditions so that the perturbed problem leads to the search of the eigenvalues of a bound system. The energies cannot be exploited directly. A point Padé procedure is subsequently applied to remove the perturbation. Tests are made on a well-known one-channel example. Another application is made to two simple photofragmentation processes: photoionization of the ground state hydrogen atom and photodissociation of the HBr molecule. The complex perturbation in this instance is the change of the photon frequency into a complex quantity.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320738
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    Toward fully numerical evaluation of momentum space Hartree-Fock wave functions. Numerical experiments on the He atom (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 425-433 
    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: Direct evaluation of momentum space Hartree-Fock wave functions require accurate numerical integrations. The purpose of this computer experimentation with the Gauss-Legendre method is to examine the sensitivity of calculated properties on the truncation of the interval of integration for the radial variable.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320742
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    Electronic Resource
    Calculation of spectra and spin-spin coupling constants using a coupled-cluster polarization propagator method (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 475-485 
    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 present a coupled-cluster polarization propagator method based on a coupled cluster singles and doubles reference state. Applications to the Be atom show that we may calculate electronic excitation energies with an average absolute error of about 0.08 eV using this method. We have also calculated the nuclear spin-spin coupling constant of 1H19F to be 524.4 cps, in good agreement with experiment. For Be there is a large effect of using coupled-cluster rather than a low-order Rayleigh-Schrödinger expansion, whereas the coupling constant of HF is less sensitive to this improvement in the reference state.
    Additional Material: 8 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320746
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    Electronic Resource
    A new symmetric group program for direct configuration interaction studies of molecules (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 513-521 
    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 symmetric group approach is presented for performing large scale, direct configuration interaction (CI) studies of electronic correlation effects in molecules. Two alternative graphical methods are described for representing very large sets of lexically ordered orbital configurations. One is suited for truncations in the number of core orbitals and the other for changes in the number of virtual orbitals. The Hamiltonian matrix elements are constructed using a graphical approach for localizing the one-and two-electron contributions. Compact and direct algorithms are given for calculating the irreducible representation matrices of S(N) for the “line-up” permutations. The program implementation of the CI procedure, PEDICI, calculates directly firstorder molecular one-electron properties and transition probabilities from a multireference space for general excitation schemes.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320750
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    Electronic Resource
    Spectroscopic order out of spectroscopic chaos (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 747-753 
    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 concept is advanced explaining how low resolution studies of chaotic spectral regions can result in assignable regular spectra. The concept draws on ideas from resonance scattering theory, and application is made to interpretation of vibrational spectra in the quasicontinuum.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560310507
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    On the localization of resonances (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 795-821 
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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 notion of resonances in different settings is discussed. Two methods for localizing the resonances in the complex plane are given and applied to model potentials.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560310509
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    Electronic Resource
    Electron localization in clusters (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 573-587 
    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 quantum path integral molecular dynamics method was utilized to explore the compositional, structural, and size dependence of localization mode of an excess electron in ionic and hydrogen-bonded clusters, providing information on the nature of surface states and on isomerization induced by electron attachment in large finite systems.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320758
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    Electronic Resource
    Geometry optimization of organometallic complexes: A study of basis sets (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 503-512 
    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: Total geometry optimizations are reported for Cr(CO)6, HMn(CO)5, Fe(CO)5, Ni(CO)4, Cr(C6H6)2, Fe(C5H5)2, Ni(C4H4)2, Cr(NO)4, (C5H5)Mn(CO)3, and (C6H6)Cr(CO)3. A variety of basis sets were examined, and, based on the results, a relatively compact and accurate basis set is proposed. The differences between the calculated and experimental metal-carbonyl, metal-benzene, and metal-nitrosyl bond distances average 0.03, 0.08, and 0.07 Å, respectively. Calculated metal-cyclopentadienyl bond lengths were found to be an average of 0.15 Å longer than experimental bond lengths. Addition of electron correlation at the perfect pairing GVB level reduced the average difference in the metal-cyclopentadienyl bond length to 0.08 Å.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320749
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    Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: A comparison with configuration interaction (CCSD, CISDT, and CISDTQ) results for the harmonic vibrational frequencies, infrared intensities, dipole moment, and inversion barrier of ammonia (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 495-501 
    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 analytic energy gradient method that we have recently implemented for CCSD wave functions is applied to fully optimize the pyramidal C3v and planar D3h structures of ammonia. Using a double-zeta plus polarization basis set, results for harmonic vibrational frequencies, infrared intensities, and dipole moments have been obtained. Comparison with different levels of truncated configuration interaction suggests that CCSD values are of better than CISD quality and generally closer to CISDTQ results.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320748
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    Electronic Resource
    Excited state properties utilizing effective core potentials (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 539-545 
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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: Effective core potentials are utilized in conjunction with polarization propagator calculations of excited state properties. The propagator method employed is based on an antisymmetrized geminal power wave function as the reference state. Calculations are presented on the low-lying excited states of HF and NaH. All-electron and valence-electron results are compared for HF. The choice of basis set is found to be very important for obtaining good results.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320753
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    Electronic Resource
    Effect of vibronic coupling on the long range intermolecular interaction (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 569-572 
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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 nonadiabatic energy correction term of the hydrogen molecule at large separation is discussed to determine whether or not the nuclear motion induces the inter-atomic interaction potential. Nonadiabatic vibrational motion of nuclei induces the internal charge polarization of atoms to give the novel correction term to the London R-6 force. The correction term is (4/M) (1/R3), which is important at large R despite the overwhelming magnitude of nuclear mass.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320757
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    Ab initio studies of hyponitrous acid (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 603-612 
    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
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320761
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    Experimental and theoretical studies of tautomers of nucleic acid bases (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 765-766 
    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.560320782
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    Electronic Resource
    Experimental and theoretical studies of the stabilities and infrared spectra of the cytosine tautomers (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 763-764 
    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.560320781
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    Electronic Resource
    Schrödinger's equation and continued fractions (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 699-712 
    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 connections between Jacobi matrices, continued fractions, orthogonal polynomials, three-term recurrence relationships, and the time-independent Schrödinger equation are reviewed and applied to obtain bound states and/or resonances for (1)The inverted oscillator Hamiltonian (1/2) (p2 - r2)(2)The Coulomb plus oscillator Hamiltonian p2 - zr-1 + (r + β)2/4α2(3)A general Hamiltonian P2 + V(r) in the lattice approximation with explicit examples for V(r) = -z/r or λr It is pointed out that a scattering theory follows naturally from the properties of the subdominant boundary value solution to the associated recurrence relationship. As an example we calculate the lattice Coulomb s wave phase shift.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320769
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    Electronic Resource
    Photoelectron spectra of some compounds containing the trifluoromethyl group (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 737-742 
    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 HeI and HeII photoelectron spectra of CF3Cl, CF3Br, CF3I, CF3CCH, CF3CCl3, CF3COOH, CF3COOCH3, CF3COOCF3, CF3COOH2COCH3, (CF3)2CHOH, CF3CH2OH, trifluoromethyltoluene, and 2, 4, 6-tris(trifluoromethyl)-1, 3, 5-triazine have been recorded under low and high resolution. Special attention has been paid to ionizations arising from MO's with a significant contribution of fluorine atomic orbitals. HeII/HeI intensity comparisons were also useful in the assignment of “CF3-group orbitals.” The results indicate that the electronic structure of the CF3 group remains rather unaffected by the rest of the molecule.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320772
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    Quantum chemical calculations on ion pairs. II. Structure of haloacetic acids in aqueous solution (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 753-754 
    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.560320776
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    An exact projection method for the lowest eigenstate of singular multidimensional Schrödinger equations (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 755-755 
    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.560320777
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    Electron correlation described by extended geminal models: The EXGEM4 and EXGEM5 models (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 951-974 
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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: Within the framework of the general extended geminal model, two new approximate models EXGEM4 and EXGEM5 are introduced. The models are tested against full CI calculations on the water molecule for three different nuclear configurations and a full CI potential energy curve for the LiH molecule in the ground state. On the basis of these calculations, it is suggested that the models will yield electronic correlation energies with an accuracy of 1-2% of the corresponding full CI result.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310609
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    Electronic Resource
    Approximate solutions of Heisenberg Hamiltonians (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 903-925 
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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: Even when each atom of a 2n-center cluster or molecule only brings one active electron in one atomic orbital, the size of the Heisenberg Hamiltonian matrix increases as C2nn. Simple truncations of this matrix would result in size consistence defects, as evident from the isomorphism between Heisenberg and configuration interaction (CI) matrices. Geometry-dependent Heisenberg Hamiltonians derived from accurate ab initio calculations on the two-center systems have proved to be very efficient for conjugated hydrocarbons and for alkali metals; in order to apply this approach to intermediate size systems (10-20 centers), a rational procedure is proposed consisting of the selection of a truncated set of determinants (of low energy) and a dressing of the truncated Hamiltonian matrix under the perturbation of the other determinants. The second order dressing is analogous to a so-called “shift Bk procedure” or Generalized Degenerate Perturbation theory and is weakly dependent on an E0 parameter. Tests performed on various 8- and 10-atom systems show the accuracy of the procedure. An iterative selection of the truncated basis set and proper choices of the E0 values allow one to obtain the whole lower part of the spectrum. The calculated geometries are satisfactory. Some preliminary applications are reported concerning the C12H14 dodecahexene linear chain, perfectly fitting with previous extrapolations.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310606
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    Core projection effects in atomic frozen-core calculations: A numerical analysis (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 975-988 
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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: Frozen-core calculations on the (He) 2s22p6 - 1S state of the F- ion and the (Ar) 3d44s2 - 5D state of the Cr atom, obtained with differently reduced basis sets and different core-projection schemes, are presented and compared with the corresponding all-electron results in order to analyze the behavior of the core projection under these circumstances. Severe truncation of the valence basis set can give frozen-core results noticeably deviated from the all electron values if the regular projection (projection factors xg = 2.0) is adopted. Much better results are obtained in these cases if a softer projection (xg = 1.0) is used for those core orbitals having high electronic density in regions where the valence basis set has low flexibility. In these circumstances the expectation value of the core projector becomes a nonvanishing correction to the valence energy because the core-valence orthogonality is incomplete after core projection.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310610
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    Maximum overlap method and the bond strength (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 1-11 
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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: According to the maximum overlap method and the concept that the overlap integral may be used as an indicator of bond strength, a further discussion of bond strength F, an universal formula of F, and the correlation between the bond strength discussed here and that defined by Pauling have been given in this paper. For the type of molecule MLk, under the approximations of k = 2 and using the projection method of the angular part of bond orbitals, the same results as those derived by Pauling can be obtained from the universal formula. From the same formula, two more equations containing g and h atomic orbitals have been derived.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320102
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    The “measurement problem” in quantum chemistry and the interpretation of phenomenological damping terms in the method of classical trajectories for nonadiabatic molecular collisions (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 31-33 
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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 “measurement” interpretation is given to the phenomenological damping terms invoked by Dunne, Stamper, and Murrell to resolve density matrices to pure states following time evolution in a nonadiabatic molecular collision.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320105
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    Pharmacological activities in thermal proteins: Relationships in molecular evolution (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 347-349 
    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
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320832
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    Theory of condensed matter and new materials (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 15-29 
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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: An attempt is made to analyze the present state of first-principles methods used in solid state theory to elucidate where these methods derive their strength and why they may be expected to gain even more predictive power in the near future. The latter will depend on the success of recently contemplated improvements. As regards the ground state properties of solids, there are two - in principle -  rigorous ways of treating the associated N-electron problem. One is based on the Hohenberg-KohnSham (HKS) theory, which maps the electronic pair correlation onto a strictly local, energy-independent potential that occurs in the associated one-particle equations. The alternative approach, which will not be discussed in this paper, is connected with determining quasi-particle amplitudes from the Dyson equation, where the information on the electronic pair correlation is absorbed into a nonlocal energy-dependent self-energy operator.Distinctly different from HKS theory, which only applies to ground states, the quasi-particle scheme lends itself to describe excitations (e.g., interband transitions) just as well. We shall furthermore discuss a generalization of the HKS theory that explains why naive extensions of this approach to excited states have been relatively successful in a variety of cases.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560320705
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    A quasiparticle calculation of the dispersion curves of gallium arsenide based on a full Hartree-Fock approximation (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 45-53 
    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 present for the first time a calculation of the one-electron excitations of gallium arsenide that explicitely accounts for the exchange nonlocality. The calculation has been performed in two steps: (1) An exact valence electron Hartree-Fock computation provides a self-consistent one-body density matrix and defines the one electron valence and conduction wave functions subspaces. (2) An effective Hamiltonian including screened exchange is constructed and diagonalized after projection onto the valence and the conduction subspaces separately. This leads to self-consistent dispersion curves that compare favorably with experimental data.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320707
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  • 76
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    Electron ejection cross sections in electron and ion impact ionization: Ab initio and semiempirical calculations (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 297-306 
    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: Ab initio calculations of single and double differential cross sections for ionization by fast, charged particles within the framework of Born approximation are presented. In addition, a semiempirical method based on the asymptotic Bethe-Born expansion is also discussed. Both are applied to ionization of helium by electrons and protons in an effort to assess their accuracy and validity. Agreement with experiment is quite good. The implications for other targets is discussed.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320731
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    Long-range interactions between probes, particles, and surfaces (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 363-375 
    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 brief review is given of some applications of a novel form of self-energy theory. These include the image force experienced by an electron near a metal, the van der Waals interaction between two molecules, and the polarization potential of atomic scattering theory.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320737
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    Centrifugal distortions in molecules: An ab initio approach with application to water (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 407-415 
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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: Our procedure for employing analytical gradients of ab initio potential energy hypersurfaces in the description of centrifugally distorted molecules is applied to an asymmetric top, namely water. Both single determinantal (HF/6-31G**) and configuration-interaction (CISD/6-31G**) surfaces were utilized. Quartic centrifugal spectroscopic coefficients are obtained in both cases and are in reasonable agreement with experiment. It is shown that the calculated dependence of the energy upon the rotational angular momentum is better represented by a Padé approximant than by the conventional power series.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320740
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    Electron affinities of states of Sc and Cu (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 457-468 
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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: With this work, we begin our treatment of the transition metal electron affinities. A procedure, REDUCE, for reducing the number of parental couplings per configuration present in the first order wave function from as many as 100 to only a few is introduced. Progress toward a comprehensive relativistic-correlation theory is discussed. Several states in Sc- were examined but none were found to be bound. Two new bound states were obtained for Cu-: 3d9 4s 4p2 5D and 3d8 4s 4P3 7F0, with electron affinities 0.109 and 1.052 eV, respectively.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320744
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    Some comments on the alteration of the Coulomb bound states by a barrier perturbation (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 555-562 
    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
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320755
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    On the hybridization in some archimedean carbon clusters (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 589-593 
    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: Hybridization, bond, and deviation angles as well as strain energies in Archimedean carbon clusters C24, C48, C60, and C120 are calculated within the iterated maximum overlap approximation.
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560320759
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  • 82
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    Ab initio MRD-CI calculations for the propagation step of cationic polymerization of oxetanes based on localized orbitals (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 623-643 
    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 the propagation step of the cationic polymerization, oxetane reacts with the protonated oxetane formed in the initiation step, with concomitant ring opening of the protonated oxetane. To describe properly bond making or bond breaking, it is necessary to use MC-SCF or CI calculations. We have carried out ab initio MODPOT/VRDDO MRD-CI calculations (by the multireference double excitation-configuration interaction technique of Buenker and Peyerimhoff into which we have also meshed a number of desirable computational options for ab initio calculations on large molecules). The CI calculations were carried out on strictly orthogonalized localized occupied and virtual orbitals in the reaction region, with the remainder of the occupied molecular orbitals being folded into an effective CI Hamiltonian. The calculated potential energy surfaces indicate that a preferred pathway for this reaction resembles an SN2 reaction with the oxygen of the oxetane attacking linearly along the C4—O direction of the protonated oxetane and inversion of the hydrogens around the C4 atom.
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560320763
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    The Hylleraas-CI integrals in molecular, calculations. II. Three-and four-electron integrals and tests for two-electron many-center integrals (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 677-692 
    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 a previous paper, formulas for two-electron integrals over Cartesian Gaussian functions occurring in the Hylleraas-CI method have been given. This paper reports on the extension of those formula to three- and four-electron integrals and presents test results obtained by using the two-electron integrals for H2 With only 2 p-type polarization functions on each atom, the ground state energy calculated for H2 is only about 20 cm-1 higher than the exact value.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320767
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    The freeon unitary group procedure and the structure of matter (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 713-728 
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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: There is presented a novel, coherent procedure, based on the unitary group, for the computation of the spectra of atoms, molecules, solids, nuclei, and elementary particles. These spectra cover a truly remarkable energy range from a fraction to billions of electron volts. The procedure employs freeon orbitals that are free of energetically inert orbitals; e.g., ordinary spin orbitals for electrons, isospin orbitals for nuclei, and the product of ordinary spin orbitals and color orbitals for baryons. The Pauli principle requires the freeon spaces to be conjugate to the inert spaces. The spaces are spanned by Gel'fand states that have a simple, compact, pictorial representation in the form of Gel'fand structures (tableaux). The Hamiltonian for all systems is a second degree polynomial in the generators of the unitary group with parameters that determine the spectral scale and distribution and whose matrix elements are computed Lie algebraically. The unitary group supplies the unitary group quantum number and is the head group of chains of groups that supply additional quantum numbers.
    Additional Material: 10 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560320770
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    Discrete spatial symmetries in energy derivatives (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 3-16 
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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: Based upon the invariance of N-particle systems under discrete operations of reflection, inversion, and rotation by 2π/n, a method for obtaining complete sets of relations among energy derivatives of all orders has been presented. The method is based on the criterion that, for a discrete symmetry operation such as reflection across a plane; the change in energy due to simultaneous arbitrary displacements of each particle is equal to another set of “conjugate” displacements of all particles. Applications of the above relations for particular molecular systems possessing a combination of symmetry operations is also presented. Here, via the row echelon analysis, the number of independent derivatives are found, and simple symmetry relations that allow determination of the remaining derivatives are presented. For example, for a homonuclear diatomic molecule with D2h symmetry only 1 of the 6 first derivatives and 1 of the 21 second derivatives need to be independently calculated.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310103
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    The formation of highly excited H3+ in the reaction H2+(v) + H2 → H3+ + H (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 57-63 
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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 quasiclassical trajectory surface hopping method has been used to study H2+(v) + H2 → H3+ + H for v = 0, 3, 7, 10, 13, and 17 with an emphasis on determining the H3+ internal energy and angular momentum distributions for high v. For v = 13 and 17, significant cross sections are found for producing H3+ at energies above its dissociation energy. An average metastable H3+ lifetime of 11.5 ps for v = 13 and 4.7 ps for v = 17 is found, but there is also a much longer lived component to the lifetime distributions that is more important for v = 13 than for v = 17. Some of the longer lived metastables correspond to high angular momentum orbiting states of H3+, but other sources of metastability are also present.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310107
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    On the quenching of Li(2p) by HCl: Nonadiabatic effects (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 91-97 
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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 electronic structure aspects of the quenching reaction Li(2P) + HCl → LiCl + H were studied using ab initio state averaged multiconfiguration self consistent field/configuration interaction methods. This reaction proceeds through an avoided crossing of the 1, 2 2A' potential energy surfaces. A region of strong electronic nonadiabaticity was located and (first derivative) nonadiabatic coupling strengths computed. This region of strong electronic nonadiabaticity occurs near a (local) minimum on the 2 2A' potential energy surface which is exoergic relative to its reactant asymptote, Li(2P) + HCl.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310111
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    Crossed-Molecular beam studies of the state-to-state reaction dynamics of charge transfer at low and intermediate energy (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 133-159 
    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 microscopic, state-to-state reaction dynamics of charge transfer reactions are reviewed for the two system N2+(N2, N2)N2+ and Ar+(N2, Ar)N2+. The crossed molecular beam method demonstrates that the symmetric, molecular case proceeds by two mechanisms at low collision energy (〈 0.7 eV). One of these involves an orbiting complex in which the total available energy is redistributed, essentially statistically. The second mechanism is a direct mechanism which involves nearly rectilinear trajectories and corresponds to exactly resonant charge transfer at low energy (0.7 eV) and charge transfer accompanied by vibrational excitation at higher energy (〉 10 eV). The orbiting mechanism is dominant at low energies and disappears entirely with increasing collision energy. The unsymmetric, nearly resonant charge transfer reaction is direct at all energies. At very low collision energy (0.6 eV) and moderate collision energy (〉 1.5 eV) the dominant reaction channel is the generation of N2+(X2 g, v = 1) with little rotational excitation. At 0.6 eV substantial angular scattering (including back-scattering) is observed; above 1.5 eV the trajectories are essentially rectilinear. At intermediate energies (0.8 〈 E 〈 1.3 eV) a very different mechanism is observed. All the energetically accessible vibrational states of N2+ are formed, each with a preferred scattering angle at a given energy. Related experiments and theoretical models which rationalize some, but not all, of these results are described. The most intriguing puzzle is the “energy window” in which quantum-state specific, angular-specific reactive scattering is observed.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310115
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    Inclusion of relativistic effects into ZDO methods. I. A quasi-relativistic CNDO/1 (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 941-950 
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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 version of the CNDO/1 method has been outlined that includes dominant relativistic effects. The method utilizes a nonempirical parametrization based on atomic Dirac-Fock calculations. The goal of this QR-CNDO/1 method lies in its applicability to molecules consisting of arbitrary atoms (z = 1-118). Applications to molecular geometries and ionization potentials for 50 molecules are presented.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310608
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    Masthead (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987) 
    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.560320101
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  • 91
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    Bond strength and bond angles for hybrid orbitals composed of arbitrary sets of orbital angular momentum quantum number (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 13-18 
    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: According to the formulas obtained in the preceding paper, it may be used for all types of the hybridization with any set of azimuthal quantum numbers l, l = 0 through l = 5, and a complete theoretical data of bond angles and bond strengths are shown in this paper.
    Additional Material: 2 Tab.
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    URL: http://dx.doi.org/10.1002/qua.560320103
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    Spin-free quantum chemistry. XXIII. The generator-state approach (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 71-86 
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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: In the unitary-group formulation of quantum chemistry, the spin-projected, configuration-state spaces of quantum chemistry are realized by the irreducible representation spaces (IRS) of the freeon unitary group U(n), where n is the number of freeon orbitals. The Pauli-allowed IRS are labeled by the partitions [λ] = [2(N/2)-s, 12S], where N and S are the particle number and the spin, respectively. The generator-state approach (GSA) to the unitary-group formulation consists of (1) the construction of the overcomplete, nonorthonormal generator basis for each IRS; (2) the Lie-algebraic computation of matrix elements over generator states; (3) the Moshinsky-Nagel construction of the complete, orthonormal Gel'fand basis in terms of the generator basis; and (4) the computation of matrix elements over Gel'fand states in terms of matrix elements over generator states.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320108
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    Masthead (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987) 
    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.560320201
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  • 94
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    Spin-free quantum theory. XXV. The unitary-group formulation of fermion many-body theory (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 105-122 
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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 fermion unitary group formulation (UGF) of many-body theory is based on the unitary group U(2n) where n is the number of freeon orbitals. This formulation, which conserves particle-number but not spin, is isomorphic to the particle-number-conserving, second-quantized formulation (SQF). In UGF we derive the familiar diagrammatic algorithm for matrix elements, M(Y) = (-1)H+L where H and L denote the numbers of hole lines and loops in the diagram D(Y) of M(Y). The unitary group derivation is considerably simpler than is the conventional, second-quantized derivation that employs time-dependence, Wick's theorem, normal-order, and contractions. In neither fermion UGF nor SQF is spin conserved. We carry out in UGF the spin-projection (symmetry adaptation to SU(2)) of the fermion vectors and obtain with a spin-free Hamiltonian the same matrix elements as with the freeon UGF (part 24 of this series). The fermion unitary group formulation for a spin-free Hamiltonian should be regarded as an alternate path to spin-free quantum chemistry.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320110
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    The decomposition of the SCF interaction energy in hydrogen bonded dimers corrected for basis set superposition errors: An examination of the basis set dependence (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 227-248 
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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 systematic examination of the components of the interaction energy, obtained with the Kitaura and Morokuma method, for nine H-bonded dimers without and with counterpoise corrections (CP) is presented. The nine dimers Hn A … HBHm correspond to all the possible combinations of HF, H2O, and NH3 as electron donors and electron acceptors. The interaction energy and the corresponding components have been computed over a sizable interval of intermolecular distances with five basis sets (STO-3G, MINI-1, 3-21G, 4-31G, 6-31G**) selected among those most extensively used to study interactions in larger systems. The CP corrections to the ΔE components have been obtained with a method, implemented in our group, which permits assignment to the pertinent components of ΔE of a physically reasonable portion of the CP correction even though different CP corrections are adopted. We examine here three versions of the CP correction, namely, the full CP correction (i.e., the original version of Boys and Bernardi) and CP corrections limited to the virtual space of the partner or to the electron donor only. The resulting data are employed to assess the basis set dependence of several models of hydrogen bonding (the electrostatic model, the semiclassical model, etc.) both with and without CP corrections.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320207
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    Basis set extension effects on the He2 interaction energy components (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 279-293 
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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: Electrostatic, exchange, classical induction, and charge-transfer components of the He2 interaction energy have been analyzed within our previously proposed SCF interaction energy decomposition scheme [36] employing full counterpoise correction of the basis set superposition error (BSSE). The results have been supplemented by dispersion energies evaluated within the variation-perturbation approach. The basis sets used here have been systematically increased in order to investigate basis set extension effects and perform a thorough test of our decomposition scheme. The results obtained for He2 at its van der Waals minimum (R = 5.6 a.u.) indicate that interaction energy components corrected by the full counterpoise method display reduced basis set dependency, do not seem to be overcorrected by the Jansen-Ros-Boys-Bernardi approach, and converge toward the most accurate values available in the literature. The correct representation of occupied orbitals in He requires the use of at least 1s primitive is Gaussian orbitals. This explains the inconclusive character of previous attempts to resolve the BSSE overcorrection problem within smaller expansions.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320302
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  • 97
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    Exchange perturbation theories (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 377-396 
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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: Various earlier-proposed perturbative approaches to the description of weakly interacting species are considered. It is argued that most of these perturbative approaches, including many of the so-called exchange perturbation theories, exhibit a number of difficulties and limitations, which have not previously been emphasized. From these criticisms positive suggestions as to the nature of a general exchange perturbation-like theory are made. Finally, a candidate for such a theory is outlined.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320307
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  • 98
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    Electronic Resource
    Electron pair correlation in atoms and molecules (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 435-443 
    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: Accurate methods for computing energies and electronic properties of atoms and molecules have been derived from direct treatment of localized pairs of electrons. The conceptual development and implementation of such methods is reviewed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310315
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  • 99
    Electronic Resource
    Electronic Resource
    Rotations, quaternions and double groups. By Simon L. Altmann, Clarendon Press, Oxford, 1986, 317 pp. (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 401-401 
    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.560320310
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  • 100
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    Electronic Resource
    A Griffin-Hill-Wheeler version of the Hartree-Fock equations (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 409-409 
    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.560320314
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