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  • Analytical Chemistry and Spectroscopy  (7,768)
  • Chemical Engineering  (5,336)
  • Atomic, Molecular and Optical Physics  (1,527)
  • Genetics
  • Wiley-Blackwell  (15,093)
  • Springer  (29)
  • 1985-1989  (10,792)
  • 1970-1974  (4,330)
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  • 1
    Electronic Resource
    Electronic Resource
    Springer
    Cellular and molecular life sciences 44 (1988), S. 491-495 
    ISSN: 1420-9071
    Keywords: Genetics ; stress ; emotionality ; locus ceruleus ; Maudsley strains
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary The Maudsley Reactive and Non-Reactive strains have been developed as a model for the study of individual variations in stress-reactivity, and many differences in biobehavioral systems have been found between them. This review discusses limitations of the ‘emotionality’ construct in accounting for differences between the Maudsley strains and offers an alternative, theoretical approach. Amaral and Sinnamon have proposed that the locus ceruleus (LC) plays a stress-attenuating role in mediating behavioral, physiological and neuroendocrine response to prepotent, emergency-provoking stimuli and, building upon this formulation, it is proposed that the LC has been an important focus for gene action in the Maudsley model. It is suggested that the LC of the Non-Reactive strain is more strongly activated by stressful stimuli than the LC of Reactive rats, and is the basis of many of the behavioral and physiological differences between them. Behavioral and biochemical evidence consistent with this proposition is reviewed. Identification of the LC as a target for gene-action in the Maudsley model has an important advantage. It substitutes variations at a specific anatomic location in the brain for a loosely defined construct like emotionality, and the hypothesis is amenable to empirical tests by a variety of experimental approaches.
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  • 2
    ISSN: 1432-1939
    Keywords: Logging disturbance ; Land gastropods ; Ecology ; Genetics ; Population
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Summary Ecological and genetic properties of two North American terrestrial gastropods (Mesomphix spp.) were characterized in paired control and previously logged watersheds in two North Carolina forests (Coweeta and the Great Smoky Mountains National Park) of the Southern Appalachian Biosphere Reserve Cluster. Shell growth was greater in the control sites, but density and mortality were largely independent of prior logging history and forest reserve. Based on starch gel electrophoresis data, both species showed their highest levels of genetic diversity in the Coweeta forest, the component of the reserve cluster which had the most extensive and variable history of logging disturbance. M. subplanus also exhibited higher levels of heterozygosity in logged than in control watersheds, and M. andrewsae showed over twice as many rare alleles in disturbed sites as in control sites. F-statistic analysis depicted both excess levels of homozygosity and moderate genetic differentiation among the populations, reflecting the effects of small population size and perhaps drift and inbreeding. Estimated gene flow was relatively low. These results correspond to the recent finding by Bryant et al. (1987) and others on the effects of bottlenecks, and to the contrasting history of habitat instability of the two major study forests.
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  • 3
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    Electronic Resource
    Springer
    Archives of microbiology 149 (1987), S. 36-42 
    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.
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  • 4
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    Springer
    Archives of microbiology 152 (1989), S. 335-341 
    ISSN: 1432-072X
    Keywords: Carboxydotrophic bacteria ; Plasmids ; CO dehydrogenase subunits ; N-terminal sequences ; Oligonucleotides ; Hybridization ; Genetics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Abstract The 17 (S), 30 (M) and 87 kDa (L) subunits of CO dehydrogenases from the CO-oxidizing bacteria Pseudomonas carboxydoflava, Pseudomonas carboxydohydrogena and Pseudomonas carboxydovorans OM5 were isolated and purified. The N-terminal sequences of same subunits from different bacteria showed distinct homologies. Dot blot hybridization employing oligonucleotide probes derived from the sequences of the S-subunit of P. carboxydovorans OM5 and the M-subunit of P. carboxydohydrogena and DNA of the plasmid-containing CO-oxidizing bacteria Alcaligenes carboxydus, Azomonas B1, P. carboxydoflava, P. carboxydovorans OM2, OM4 and OM5 indicated that all genes encoding these subunits reside on plasmids. That in P. carboxydovorans OM5 CO dehydrogenase structural genes are located entirely on plasmid pHCG3 was evident from the absence of hybridization employing DNA from the cured mutant strain OM5-12. CO dehydrogenase structural genes could be identified on the chromosome of the plasmid-free bacteria Arthrobacter 11/x, Bacillus schlegelii, P. carboxydohydrogena and P. carboxydovorans OM3. There was no example of a plasmid-harboring carboxydotrophic bacterium that did not carry CO dehydrogenase structural genes on the plasmid. The N-terminal sequences of CO dehydrogenase structural genes were found to be conserved among carboxydotrophic bacteria of distinct taxonomic position, independent of the presence of plasmids. It is discussed whether this might be the consequence of horizontal gene transfer.
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  • 5
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    Theoretical and applied genetics 71 (1985), S. 39-43 
    ISSN: 1432-2242
    Keywords: Peas ; Genetics ; Foliage ; Heterozygosity ; Heterosis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Summary Eight near-isogenic lines of pea representing all the homozygous combinations of three genes af, st and tl, which modify leaf shape and size, were crossed in all possible ways excepting reciprocals. An analysis of the resulting 36 families has shown that homozygous mutant alleles at the tl locus acting with homozygous mutant alleles at the af and st loci increase both seed weight and plant haulm weight. The mutant alleles at the af and st loci seem, when homozygous, to have little effect by themselves upon seed weight but they do increase or decrease haulm weight, respectively. There is clear evidence of heterotic effects resulting from heterozygosity at each one of the three loci which modify seed weight, haulm weight and basal branching. The implications of such heterotic effects in pea breeding programmes are discussed.
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  • 6
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    Theoretical and applied genetics 71 (1986), S. 607-612 
    ISSN: 1432-2242
    Keywords: Taxonomy ; Germplasm identification ; Varietal identity ; Environmental interaction ; Genetics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Summary Alcohol soluble seed storage proteins (zeins and alcohol soluble glutelins) of maize (Zea mays L.) were separated by reversed-phase high-performance liquid chromatography (RP-HPLC). The objectives were to assess the reproducibility of chromatographic profiles using seed of inbred lines that had been produced in different locations and years. Reproducible differences between sources were seen but these were restricted to proteins that contributed 2% or less to an inbred profile. The majority of variation (93% for peak percent area; 99.8% for elution time) was between inbreds. RP-HPLC can therefore provide distinctive phenotypic profiles that are largely characteristic of genotype. Such qualitative and quantitative data will be valuable for studies of taxonomy, evolution, genetics, and germplasm identification.
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  • 7
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    Theoretical and applied genetics 73 (1986), S. 278-285 
    ISSN: 1432-2242
    Keywords: Genetics ; Gliadins ; Gene clusters ; Recombination
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Summary Analysis of F2 grains from two different crosses has revealed a complex organization of the family of gliadin-coding genes located on chromosomes of the first homoeological group in hexaploid wheat. Chromosome 1A of variety ‘Bezenchukskaya 98’ was found to carry at least five gliadin-coding genes of which three genes form a cluster controlling the synthesis of the GLD1A1 block. Two additional genes are located on the both sides of this cluster and recombine with it at frequencies of 5±1.3% and 13±2.9%. Gliadinencoding genes recombining with the main clusters were also found on chromosomes 1B and 1A in the ‘Bezenchukskaya 98’ and ‘Saratovskaya 210’ varieties, respectively. In ‘Chinese Spring’, widely used in genetic studies, we discovered a recombination between genes located on chromosome 1A and controlling the synthesis of ω- and γ-gliadins. Varieties and biotypes of one variety may differ by the presence or absence of such “selfish” (not included in clusters) gliadin components. The similarity of organization of prolamine-coding genes on chromosomes in different cereals is considered.
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  • 8
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    Theoretical and applied genetics 73 (1987), S. 440-444 
    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.
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  • 9
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    Springer
    Theoretical and applied genetics 78 (1989), S. 97-104 
    ISSN: 1432-2242
    Keywords: Beta vulgaris ; Sugar beet ; Isozymes ; Genetics ; Linkage
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Summary Five isozyme systems were genetically investigated. The different separation techniques, the developmental expression and the use as marker system in sugar beet genetics and breeding is discussed. Isocitrate dehydrogenase was controlled by two genes. The gene products form inter- as well as intralocus dimers, even with the gene products of the Icd gene in B. procumbens and B. patellaris. Adenylate kinase was controlled by one gene. Three different allelic forms were detected, which were active as monomeric proteins. Glucose phosphate isomerase showed two zones of activity. One zone was polymorphic. Three allelic variants, active as dimers, were found. Phosphoglucomutase also showed two major zones of activity. One zone was polymorphic and coded for monomeric enzymes. Two allelic forms were found in the accessions studied. The cathodal peroxidase system was controlled by two independent genes, of which only one was polymorphic. The gene products are active as monomers. Linkage was found between red hypocotyl color (R) and Icd 2. Pgm 1, Gpi 2, Ak 1 and the Icd 2-R linkage group segregated independently.
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  • 10
    ISSN: 1432-2242
    Keywords: Solanum tuberosum ; Genetics ; Breeding ; Plant appearance ; Economy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Summary In 1985, 1986 and 1987, 600 clones were visually assessed at harvest on plant appearance. The clones were harvested 80 days after planting in the first year, in the following years after approximately 80 days as well as after 145 days. The correlation coefficients between years and between harvest times were low to medium. Simulating different selection intensities using the performance of these 600 clones in two successive years, the relation between selection pressure in the first year and the retained proportion of well performing clones in the second year was described. Including the costs of testing, the most economic selection procedure was calculated. This procedure consisted in testing 1,579 first-year clones and 499 second-year clones for every 100 third-year clones required. The optimal period of the main evaluation in the second clonal year is at ware potato harvest time. This selection procedure also provides good selection possibilities for underwater weight and foliage maturity.
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  • 11
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    Theoretical and applied genetics 71 (1985), S. 461-466 
    ISSN: 1432-2242
    Keywords: Hordeum vulgare ; β-glucan ; Doubled haploids ; Genetics ; Correlated characters
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Summary Random inbred lines produced by doubled haploidy (DH) and single seed descent (SSD) have been used to investigate the genetics of β-glucan (gum) content in barley (Hordeum vulgare). Genetical analyses indicated that gum content is controlled by a simple additive genetic system. Significant negative genetic correlations were observed between β-glucan content, thousand grain weight and height in the DH samples. These correlations were much reduced in the SSD samples and would suggest linkage of the genes controlling these characters. The presence of repulsion linkages could be exploited in a barley breeding programme by producing F1 derived DH to generate recombinants with high thousand grain weight and low β-glucan content. Genetical parameters estimated from DH and F3 samples have successfully been used to predict the number of inbred lines transgressing the parental range for β-glucan content and bivariate combinations involving β-glucan.
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  • 12
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    Theoretical and applied genetics 75 (1988), S. 889-901 
    ISSN: 1432-2242
    Keywords: Soybean ; Restriction fragment length polymorphism ; Genetics ; Allele ; Variation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Summary Restriction Fragment Length Polymorphisms (RFLP) have been identified between widely distant cultivars (‘Minsoy’ and ‘Noir 1 ’) of soybean Glycine max (L.) Merrill. Using as probes randomly chosen clones of DNA, one in five probes revealed a polymorphism. More than half of these polymorphisms appear to result from rearrangements of the genomic DNA. Twenty seven markers were analyzed for linkage in F2 plants. Eleven of these markers were contained in four linkage groups. Five cultivars were compared in a search for new alleles. When RFLP markers corresponding to low copy DNA were used to analyze three other cultivars — ‘Sooty’, ‘Forrest’ and ‘Mandarin (Ottawa)’ — few new alleles were found. Using these probes, five different markers could be used to differentiate the five cultivars. Complex probes, which correspond to repeated DNA, revealed different polymorphisms in different cultivars and a single such probe could be used to distinguish the five cultivars from each other.
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  • 13
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    Theoretical and applied genetics 74 (1987), S. 177-187 
    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.
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  • 14
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    Theoretical and applied genetics 74 (1987), S. 439-444 
    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.
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  • 15
    ISSN: 1432-2242
    Keywords: Ornithine decarboxylase ; Chicken ; Muscle ; Genetics ; Growth differences
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Summary Little is known about the biochemical correlates of selection for growth in farm or laboratory animals, or the identity of the gene products affected or produced by ‘trait-genes’. Modern broiler chickens have about 8-fold greater breast muscle mass than layer chickens at 7 weeks of age and over 2-fold greater breast muscle mass than their 1972 counterparts. This increase in muscle mass is associated with over 20-fold higher levels of ornithine decarboxylase (ODC) in broiler chickens at 1 week of age as compared with layer strain chickens; there is a comparable increase in a relaxed-selection strain of broilers. The increase in ODC levels is larger than the differences in muscle or body weight between broilers and layers at 7 weeks of age, occurs at an age when there is no difference in weights between the strains and precedes the major growth spurt. Increases in ODC levels and hence polyamine synthesis have been associated with, and usually precede, rapid growth and cell proliferation in a wide range of cell types and organisms in response to many different stimuli. Therefore, the correlation of ODC levels with genetic differences in muscle growth make it worth investigating the control of ODC gene expression in these strains.
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  • 16
    ISSN: 1432-2242
    Keywords: Taxonomy ; Germplasm identification ; Varietal identity ; Environmental interaction ; Genetics ; Multivariate analysis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Summary Separations of kafirin and alcohol soluble glutelin proteins by reversed-phase high-performance liquid chromatography (RP-HPLC) from 7 inbreds and one hybrid of sorghum [Sorghum bicolor (L.) Moench] and one source of Johnsongrass [Sorghum halapense (L.) Pers.] were compared. Objectives were to assess the stability of protein profiles for seed sources produced at different locations and in different environments to examine the potential of RP-HPLC to provide genotypic profiles for sorghum. Analyses of variance data showed that levels of variation due to environments and locations were small; the majority of variation (93%) was among genotypes. Associations among inbreds revealed by multivariate and cluster analysis showed similarity with those that would be expected on the basis of pedigree. A chi-square analysis showed no deviation in the hybrid profile from the expected 2∶1 ratio of peaks from the female and male inbred parents, respectively. Improvements in the ability to correctly assign common peaks are necessary before associations among numerous sorghum genotypes can be reliably demonstrated by analysis of data from reversed-phase high-performance liquid chromatography (RP-HPLC).
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  • 17
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    Theoretical and applied genetics 76 (1988), S. 405-410 
    ISSN: 1432-2242
    Keywords: Zea mays ; Haploid induction ; Gynogenesis ; Genetics ; Inducer line
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Summary The effect of genotype on maternal haploid plant production in maize was studied. The frequency of gynogenetic plants when “Stock 6” was used as pollinator varied according to the female parent genotype. No simple relation was observed between genotypic aptitudes for gynogenetic and androgenetic development, which occured after pollination of “W23” plant carrying the “indeterminate gametophyte” gene. Furthermore, the population NS, a favorably responsive genotype to anther culture, does not exhibit exceptional ability for in vivo gynogenesis. The effect of inbreeding and the influence of maternal haploid origin suggest that specific genes control maternal haploid initiation and development. However, gynogenetic development is not limited to a particular genotype. The frequency of maternal haploids may be increased by using specific pollen parents. Attempts were made to select for a high haploidyinducing trait and the present study reports the successful development of lines that can be utilized as pollen parents to induce haploids for experimental purposes and breeding programmes. When an inbred line “WS14”, derived from the cross W23 x Stock 6, was used as pollen parent, 2%–5% maternal haploids were obtained according to the female parent genotype. A high haploidy-inducing potential is a heritable trait and may be controlled by a limited number of genes. Genetic determination of the haploidy-inducing character was examined in relation to the efficiency of the selecting method and the mechanisms involved in the origin of maternal haploids.
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  • 18
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    Cell & tissue research 255 (1989), S. 385-391 
    ISSN: 1432-0878
    Keywords: Myogenesis ; Muscle regeneration ; Genetics ; Autoradiography ; Tritiated thymidine ; Mouse (Swiss;BALBc)
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary Muscle precursor replication in Swiss mice, in which muscle regeneration is exceptionally vigorous, was compared with previous data for regeneration in BALBc mice. The tibialis anterior muscles of 23 male and 15 female inbred Swiss SJL/J mice were crush injured, and tritiated thymidine injected into mice at various times after injury to label replicating muscle precursors. Lesion samples were taken 10 days after injury, processed for autoradiography, and grain counts of myotube nuclei analysed. Muscle regeneration was more vigorous in male compared with female Swiss mice, and in both was strikingly greater than that in BALBc mice in which there was extensive fibrous connective tissue throughout the lesions. Autoradiographic analysis showed that muscle precursor replication started at 24 hours in Swiss mice, 6 hours earlier than the onset at 30 hours in BALBc mice. Muscle precursor replication appeared to be more active 96 hours after injury in female Swiss compared with male BALBc and male Swiss mice respectively, although numbers of precursor cells replicating at other times were similar. It is not known whether the slight difference in onset of muscle precursor replication can alone account for the more complete muscle regeneration seen in Swiss mice. Similar studies were carried out in 11 male and 10 female F1 hybrid (SJL/J x BALBc) mice. Analysis of labelled myotube nuclei showed that muscle precursors did not synthesise DNA prior to 30 hours after injury, and regeneration resembled that of the parental BALBc strain.
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  • 19
    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.
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  • 20
    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.
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  • 21
    ISSN: 1617-4623
    Keywords: Nicotiana plumbaginifolia ; Nitrate reductase ; Genetics ; Molybdenum cofactor biosynthesis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Summary A total of 70 cnx mutants have been characterized from a collection of 211 nitrate reductase deficient (NR-) mutants isolated from mutagenized Nicotiana plumbaginifolia protoplast cultures after chlorate selection and regeneration into plants. They are presumed to be affected in the biosynthesis of the molybdenum cofactor since they are also deficient for xanthine dehydrogenase activity but contain NR apoenzyme. The remaining clones were classified as nia mutants. Sexual crosses performed between cnx mutants allowed them to be classified into six independent complementation groups. Mutants representative of these complementation groups were used for somatic hybridization experiments with the already characterized N. plumbaginifolia mutants NX1, NX24, NX23 and CNX103 belonging to the complementation groups cnxA, B, C and D respectively. On the basis of genetic analysis and somatic hybridization experiments, two new complementation groups, cnxE and F, not previously described in higher plants, were characterized. Unphysiologically high levels of molybdate can restore the NR activity of cnxA mutant seedlings in vivo, but cannot restore NR activity to any mutant from the other cnx complementation groups.
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  • 22
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    Molecular genetics and genomics 205 (1986), S. 507-514 
    ISSN: 1617-4623
    Keywords: Pyridine nucleotide cycle ; NAD metabolism ; Salmonella typhimurium ; Genetics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Summary A series of Mud1 and Tn10 insertions were identified in the pncA chromosome region of Salmonella typhimurium which is responsible for the production of nicotinamide deamidase. Both pncA (resulting in no nicotinamide deamidase activity) and pncX (resulting in lowered nicotinamide deamidase activity) insertions were constructed. In addition, mutants which could utilize nicotinamide as a sole source of nitrogen were isolated. These mutants, designated pncH, hyperproduce nicotinamide deamidase. Genetic studies utilizing pncX-lacZ and pncA-lacZ operon fusions indicate that pncX::Tn10 insertions reduce transcription of pncA-lac while pncH mutations increase the expression of both pncA-lacZ and pncX-lacZ. The gene order was determined as purB-pncA-pncX-gdh with transcription of both pncA and pncX occurring in the counterclockwise direction. Merodiploid studies suggest a model whereby pncX and pncA form an operon with the major promoter occurring upstream from pncX. A second, weaker promoter for pncA must be situated between pncX and pncA. The pncH mutations appear to occur in the pncX promoter (pncXp) increasing promoter activity.
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  • 23
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    International journal of anthropology 2 (1987), S. 141-149 
    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.
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  • 24
    ISSN: 0032-8332
    Keywords: Saimiri ; Human-type ABO blood groups ; Genetics ; Colony management
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Abstract The human-type ABO blood groups were determined for 94 families of the squirrel monkey which included 151 animals. Four phenotypes of ABO blood groups (A, B, AB, and O) were detected. Family analysis revealed that the human-type ABO blood groups in this species were governed by three alleles, codominantA andB and silentO. There were intraspecific differences in the distribution of phenotypes and gene frequency among three populations imported by different routes at different times. The usefulness of ABO blood groups for defining the genetic variability of a squirrel monkey breeding colony through successive generations is discussed on the basis of the difference in distribution of ABO blood groups between wild-originated parental and its first colony-born populations.
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  • 25
    ISSN: 1617-4623
    Keywords: Aspergillus ; Genetics ; Transformation ; trpC lacZ gene fusion ; Gene replacement
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Summary Aspergillus niger tryptophan auxotrophic mutants have been isolated after UV irradiation of conidiospores. The mutants belong to two different complementation groups, trpA and trpB, which complement each other in heterokaryons. Neither of the mutations could be complemented with the cloned A. niger trpC gene. To obtain A. niger trpC mutants in a direct way, gene inactivation by cotransformation was performed. For this purpose an in-frame gene fusion between the A. niger trpC and Escherichia coli lacZ genes was constructed and shown to be functionally expressed after introduction into A. niger by cotransformation with the pyrA gene as selective marker. Among the β-galactosidase expressing cotransformants, obtained with either circular or linearized vectors, no trpC mutants were detected, even after enrichment. Such mutants, however, could be obtained by cotransformation of A. niger with specific fragments of the fusion gene. Biochemical analysis of the cotransformants indicated that in nearly all cases the fusion gene had replaced the wild-type trpC gene. Genetic analysis showed that the trpC mutation is not linked to any of the A. niger loci described so far. The trpC mutants can be complemented by the cloned A. niger trpC gene as well as by the A. nidulans trpC gene.
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  • 26
    ISSN: 1573-5133
    Keywords: Adaptation ; Dam ; Enzymes ; Electrophoresis ; Evolution ; Genetics ; Physiology ; Regulated streams ; Thermal maximum
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Synopsis Critical thermal maxima (CTM) and genetic variation were compared for red shiners, Notropis lutrensis, from regulated and unregulated sites on the Brazos River in northcentral Texas. Tailwater fish acclimated to 25°C had significantly lower CTM's than those from a site upstream from the dam and unregulated downstream sites. Significantly different intrasite variances were observed, with two- and four-fold larger CTM variances in fish from within 1 km and 30 km of the dam. Genetic variation was determined from electrophoretic comparisons at 21 structural gene loci. Mean heterozygosity was greatest at regulated sites. Tests for locus heterogeneity at five variable loci indicated that regulated and unregulated populations are not homogeneous. Fish under regulation were genetically more similar to each other than they were to those not affected by regulation. The proportions of the gene variance attributable to habitat alteration were partitioned, and fully one-third of the gene variation was attributed to stream regulation. Patterns of variation in thermal tolerance and metabolic enzymes in the red shiner correlated closely with temperature regimes associated with hypolimnion release from the dam. These adaptive responses have occurred in less than 40 years.
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    Environmental biology of fishes 18 (1987), S. 249-256 
    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.
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  • 28
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    Plant and soil 89 (1985), S. 199-226 
    ISSN: 1573-5036
    Keywords: Ecology ; Genetics ; Physiology ; Salt tolerance ; Tomato species
    Source: Springer Online Journal Archives 1860-2000
    Topics: Agriculture, Forestry, Horticulture, Fishery, Domestic Science, Nutrition
    Notes: Summary An interdisciplinary approach to breeding for stress tolerance in plants has gained considerable recognition in the past few years. Accordingly, this article presents a synthesis of the genetic, physiological, and ecological aspects of salt tolerance in plants. An understanding of these aspects and the interrelationships between them is essential for an efficient breeding program. A significant part of the presentation concentrates on the basic problems associated with the genetics of tolerance to stresses and of quantitative characters in general, since many of the unsolved problems relevant to the genetics of salt tolerance are still general. Significant progress in the breeding of quantitative as well as qualitative traits in multicellular organisms depends on an understanding of the genetic and epigenetic dimensions of gene action. The discussion therefore includes an overview of (1) the limited existing knowledge on the genetic control of salt tolerance and (2) the physiological mechanisms and molecular targets central to the control of salt resistance as expressed by the amount and stability of yield. An additional subject emphasized here concerns the main strategies of adaptation of wild species to their natural habitats. An understanding of them is essential to (1) enable distinction between traits that can increase agricultural yield and traits that are favorable only for survival under natural conditions (such a distinction is essential, especially when wild species are used as a gene source), and (2) predict the best combinations of characters for efficient agricultural production in stressful environments.
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    Plant and soil 90 (1986), S. 429-453 
    ISSN: 1573-5036
    Keywords: Actinorhizae ; Frankia ; Genetics ; Nitrogen fixation ; Nodulation ; Symbiosis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Agriculture, Forestry, Horticulture, Fishery, Domestic Science, Nutrition
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  • 30
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    International Journal of Quantum Chemistry 4 (1970), S. 97-107 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 31
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    International Journal of Quantum Chemistry 5 (1971), S. 1-11 
    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 finite Gaussian Expansion method for molecular integrals proposed by Taketa, O-ohata and Huzinaga has been extended to the integrals of molecular properties. The integral formulas of so-called moment, field and field gradient integrals have been derived. It has been numerically shown that in order to evaluate the field and the field gradient integrals based on Slater type orbitals, eight- or ten-term Gaussian expansions are sufficient but this method fails to attain sufficient effective numbers for the moment integrals.
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  • 32
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    International Journal of Quantum Chemistry 5 (1971), S. 239-263 
    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 one-dimensional model consisting of a “diatomic” spring attached on one side to a rigid wall and on the other side to a linear array of mass-springs is proposed as a model for the vibrational relaxation of small solute molecules in host lattices. A modification allowing a change in the equilibrium internuclear extension of the diatomic spring is also incorporated. The Hamiltonian divides naturally into pure diatomic, pure linear crystal, and the two mixed perturbation terms, one giving rise to stepwise vibrational cascade damping accompanied by phonon emission, and the other process, lattice relaxation, giving rise to phonon emission without any change of the quantum number of the diatomic spring. The cascade damping rate for a diatomic spring with a frequency less than the the maximum frequency of the linear crystal is calculated to second-order, and it is shown that the perturbation series converges in this range.An upper bound to the cascade damping rate for a diatomic spring with a frequency greater (i.e., 4.5 ×) than the cut-off frequency of the linear crystal is determined to be very small, λ ≦ 104 sec -;1.The rate for the lattice relaxation process corresponds to a line-width λ = 6 cm -1 at 0K.An explanation for the thermal quenching of the low-temperature luminescence of SO2 is based upon induced cascade-phonon emission.
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  • 33
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    International Journal of Quantum Chemistry 4 (1970), S. 431-450 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    Topics: Chemistry and Pharmacology
    Notes: A one-centre CI wave function for HeH+ reported by Stuart and Matsen for 0.1 ≤ R ≤ 5.0 has been analysed in detail from the viewpoint of molecular formation. Further, by means of a natural orbital analysis, it was possible to obtain some measure of the electron correlation contained within such wave functions for various R values. These effects were illustrated by means of a series of difference maps for the electron density. One- and two-particle expectation values were obtained as a function of R. Thus, it was possible to study several aspects of the influence of the proton on the electron charge cloud as we pass from He through to the united atom Li+. The occupation numbers within the natural expansions were compared with those which arise from a similar analysis of a two-centre wave function for HeH+. The “character” of such wave functions for HeH+, and also for He and Li+, were analysed and compared.
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  • 34
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    International Journal of Quantum Chemistry 4 (1970), S. 465-486 
    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 quadrupolar and octupolar distortion of the ions in the He-sequence caused by an external electro-magnetic field has been studied by a variation-perturbation method in the Hartree-Fock scheme. For certain frequencies singularities appear in the response of the system to the perturbation. Approximate representations for the excited d and f states have been obtained from a study of these resonances. Such a perturbation calculation has the advantage that representations of the different excited states are obtained independently. The orthogonality to all the lower lying levels of the same symmetry is not required. The only source of inaccuracy implicit in the procedure lies in the improper consideration of the inter-electronic interaction. This is corrected for by an independent calculation, which is again formulated in terms of a perturbation treatment. The resulting wave functions for the excited states are accurate in the Hartree-Fock model. Expectation values of several operators have been calculated with these corrected wave functions.
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  • 35
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    International Journal of Quantum Chemistry 6 (1972), S. 181-192 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The problem of evaluating the radial electron-electron distribution function P0(r12) from the spin-free 2-particle density matrix P(2)(r1, r2Ir'1, r'2) is considered in detail. The analysis is first applied to 2-electron S-type functions built from l2 configurations. For the special case l = 0, the expression for P0(r12) reduces to the result obtained by Coulson and Neilson.For non-spherically symmetric states of N-electron atoms, the angular integrations are handled by a procedure used by Calais and Löwdin in their evaluation of atomic integrals containing functions of r12. Consideration is also given to the evaluation of necessary radial integrals.
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  • 36
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    Topics: Chemistry and Pharmacology
    Notes: A new interpretation of the ordinate in a Walsh diagram for a polyatomic molecule is suggested in terms of the Hellmann-Feynman theorem. This makes use of the fact that in a single-configurational MO wave function the total one-electron density is the sum of individual densities in the occupied orbitals. Walsh-type diagrams have been constructed for three different molecules, water, ammonia and hydrogen peroxide.In H2O and NH3 calculation of the force, and thus of the energy, in terms of the valence angle, is made on the assumption that the central (heavy) atom is kept fixed while each of the lighter atoms moves in a plane containing the principal symmetry axis and the relevant bond, in a totally symmetric fashion; for H2O2 the two oxygen atoms are kept fixed.The angular correlation diagrams obtained reproduce the general features of those obtained by plotting Hartree-Fock MO energies as functions of the valence angles. The conclusion emerges that the force formulation provides a satisfactory pictorial basis for understanding molecular geometry in terms of the balance between the electron-nucleus attractive forces resulting from the charge densities in the occupied MO'S, and the nuclear repulsive forces. However, in the absence of highly accurate charge distributions such an approach is unsuitable for the quantitative prediction of molecular quantities such as valence angles, force constants or energy barriers.
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  • 37
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    International Journal of Quantum Chemistry 5 (1971) 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    Topics: Chemistry and Pharmacology
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  • 38
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    International Journal of Quantum Chemistry 5 (1971), S. 477-478 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    Topics: Chemistry and Pharmacology
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  • 39
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    International Journal of Quantum Chemistry 5 (1971), S. 557-563 
    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 work, we report an all-electron SCF-LCGO-CO computation for the ground state wave-function of an infinite polyenic chain. This work demonstrates that ab initio calculations on the electronic structure of polymers become actually feasible. Our results are compared with previously obtained semi-empirical ones.
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  • 40
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    International Journal of Quantum Chemistry 5 (1971), S. 549-556 
    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 Casimir-Polder retarded dispersion energy is calculated for non-symmetric molecules and the energy is expressed in terms of body fixed axes for the dipole transition moments on each molecule. In the special case of molecules with cylindrical symmetry the potential energy is given in terms of the transverse and longitudinal polarizabilities and in terms of the angles defining the orientation of the axes of the molecules with respect to the intermolecular direction. In the limit of no retardation (R ≪ λ) the result becomes that of London and in the opposite limit of full retardation at large R the potential energy tends to that of Craig and Power.
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  • 41
    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 kinetic model employing calculated atom and bond localization energies to approximate relative activation energies of reaction is used to analyse previously obtained experimental results for in vitro and in vivo chemical binding of polycyclic aromatic hydrocarbons to nucleic acids. It is found that in vitro linkage of hydrocarbons to DNA induced by a microsomal hydroxylating system is compatible with mechanisms involving either attack at the most reactive hydrocarbon center or attack at the most reactive hydrocarbon bond. Independent evidence leads us to favor the former mechanism. Further, the limited experimental data for in vivo linkage of hydrocarbons to DNA is found to be consistent with a model involving attack at the most reactive bond of the molecule: the “K region”. This model is supported by a close parallelism found between extent of hydrocarbons bound to DNA in vivo and the experimentally determined relative reactivities of their K regions.
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  • 42
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    Topics: Chemistry and Pharmacology
    Notes: The Separated Electron Pair (SEP) model (Strongly Orthogonal Geminals) and methods for its systematic extension has been applied to the series: NH4+, NH3, NH2-, NH2- and N3-. On going from NH4+ to N3-, the SEP model, in its most general form, recovers 85-75% of the intrapair correlation energy and 60-55% of the interpair correlation energy obtainable with the given basis set. The best wave functions for each species recovered about 45-50% of the total empirical correlation energy which is expected to be very close to the basis set limit. It was apparent that the SEP model yields a set of one-electron functions that are very useful for further improvement of the wave function. This fact apparently remains true even when the SEP model itself gives very poor energies.
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  • 43
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    International Journal of Quantum Chemistry 4 (1970), S. 365-387 
    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 utility of the separated electron pair (SEP) model (strongly orthogonal geminals) is examined quantitatively, for pyramidal and planar nuclear configurations of the NH3 molecule. The best SEP wave function computed for each species is capable of recovering about half of the correlation energy obtained by a fairly accurate configuration interaction (CI) calculation, (corresponding to roughly 25% of the total molecular correlation energy). It is illustrated that the model can be systematically extended with only a modest effort to yield more accurate results (about 40% of the total correlation energy). The fact that the corrections to the SEP model have a simple physical interpretation suggests that this model may be a useful starting point for “brute force” CI calculations on larger chemical systems.
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    International Journal of Quantum Chemistry 4 (1970) 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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  • 45
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    International Journal of Quantum Chemistry 4 (1970), S. 451-452 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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  • 46
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    International Journal of Quantum Chemistry 4 (1970), S. 503-518 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio calculations using a small Gaussian basis set, including 3d orbitals on the sulphur atom, have been performed on the fluorosulphate radical and the related ions SO3F+ and SO3F-. A new SCF procedure is described and applied to the open shell cases discussed here. The results are compared with recent CNDO calculations and with the experimental transition energies of the radical.
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    International Journal of Quantum Chemistry 4 (1970), S. 519-527 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Polikanov's perturbation method for the solution of the radial Schrödinger equation is shown to be equivalent to the usual Rayleigh-Schrödinger method but with full normalization instead of intermediate noralization. The energy corrections are shown to be the same to all orders. The computational advantages of Polikanov's method are discussed. The method is illustrated by considering the two-electron ions in the Hartree-Fock approximation.
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    International Journal of Quantum Chemistry 4 (1970), S. 533-539 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A mathematical model of a molecule is proposed. The electronic structure is described using a molecular orbital wave function constructed from a small number of spherical Gaussians with optimized parameters. The models exhibit the desirable properties of numerical stability, objectivity and transferability. Results are given for CH4, C2H6, cyclo-propane, H2O, CH2O and C2H4. They can be given a chemical interpretation in terms of chemical bonds, lone pairs and atomic cusps.
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  • 49
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    International Journal of Quantum Chemistry 6 (1972) 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    International Journal of Quantum Chemistry 6 (1972), S. 281-287 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A simple semi-theoretical expression for β, the core resonance integral as used in the semi-empirical π-èlectron calculations has been proposed. β's for some standard C = C and C = 0 lengths have been evaluated with the proposed formula and the calculated values are compared with those obtained by other semi-theoretical and empirical methods. Electronic spectra of ethylene, formaldehyde, trans-butadiene and benzene have been calculated by a Pariser-Parr-like semi-empirical method with the values of β thus obtained. The calculated spectra are found to be in good agreement with the observed ones.
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    International Journal of Quantum Chemistry 6 (1972), S. 337-345 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The variation perturbation method in the coupled Hartree-Fock (HF) scheme has been used to calculate the fourth-order energies of He, Li+ and Be2+ ions subjected to a uniform external electric field. The hyper-polarizabilities γh which are related to the fourthorder energies have been calculated neglecting intra-atomic correlation. For He the observed value is γh = 53.6 ± 4.0 a.u. The present estimate in the coupled and uncoupled HF schemes yield 36.2 and 45.3 a.u. respectively. The other calculations using correlated ground state wave function gave values in the range 42-44 a.u. The discrepancies between our result and those of others have been discussed.
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    International Journal of Quantum Chemistry 6 (1972), S. 383-386 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is a standard theorem of group representation theory that the dimension of an irreducible representation is a divisor of the order of the group. This paper gives a new, relatively simple proof, intended to make the theorem understandable to readers unfamiliar with algebraic integers.
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    Topics: Chemistry and Pharmacology
    Notes: Ground and excited singlet state dipole electric π polarizabilities of a set of conjugated molecules are calculated. Second order perturbation theory is used in the Epstein-Nesbet and Möller-Plesset versions. Hückel and SCF-LCAO-MO are used alternatively as a basis. The Möller-Plesset-SCF-LCAO-MO calculation appears well related to experimental values.
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    International Journal of Quantum Chemistry 6 (1972), S. 455-464 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A theory for using non-orthogonal radial orbitals between shells with identical orbital quantum numbers, in the case of complex configurations, is presented. Construction of the antisymmetric wave function of the whole configuration, with the help of antisymmetrical wave functions of individual shells, is described. General methods of calculating matrix elements of one- and two-electron operators are given.
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    International Journal of Quantum Chemistry 6 (1972), S. 509-518 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Diatomic integral formulas involving Slater-transform-Preuss functions are obtained for the Coulomb and hybrid types. One-center Coulomb integrals are also considered. All results have finite sums containing a one-dimensional numerical integration.
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    International Journal of Quantum Chemistry 5 (1971), S. 273-296 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The problem of intermolecular interaction is examined by using spatial wave functions and the theory of permutation groups. In the special case of interacting 2-electron systems it is proven that the Rayleigh-Schrödinger perturbation method, when starting from the ground state of the unperturbed system, could only give the physically inadmissible mathematical ground state of the complex (totally symmetric spatial eigenfunction). Then this property is considered in the case of arbitrary interacting systems and a general proof is proposed. From these results a general explanation of the inadequacy of the Rayleigh-Schrödinger expansion for the treatment of short range intermolecular interaction is proposed.
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  • 57
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    International Journal of Quantum Chemistry 5 (1971), S. 319-333 
    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: Hartree-Fock wave functions for the He and Be isoelectronic sequences of ions are calculated using orbitals which are linear combinations of simple exponential functions. By a full optimization of the exponents and coefficients close approximations to the HartreeFock energies were obtained. To the same order of accuracy the resulting Hartree-Fock orbitals require fewer basis functions than used previously. A number of difficulties which arise in the numerical procedures as the size of the basis set is increased are analysed in detail. Similar results are obtained for the Li sequence using the Unrestricted HartreeFock method with and without projection.
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  • 58
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    Topics: Chemistry and Pharmacology
    Notes: A method proposed recently for the generation of modified Hartree-Fock virtual orbitals has been tested by performing a simple configuration-interaction calculation for the ground state of the He atom. A very compact truncated basis set was constructed by using an a priori criterion based on the probability density within the region of the occupied orbital. The best results were obtained by making the virtual orbital energies more positive.
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  • 59
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    International Journal of Quantum Chemistry 5 (1971), S. 497-503 
    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 MO-LCAO-SCF treatment is performed on water, ammonia and methane using a recently proposed approximate method.The procedure is found capable of predicting total and orbital energies in close agreement with the results of accurate computations using double ζ basis sets of Slater type orbitals.A comparison is made with the results of similar approximate ab initio procedures.
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  • 60
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    International Journal of Quantum Chemistry 5 (1971), S. 505-512 
    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 various multicenter exchange, hybrid and Coulomb electron repulsion integrals that occur in molecular quantum mechanics are shown to satisfy a Poisson equation in which an overlap integral plays the role of a source distribution function. Two-, three-and four-center exchange integrals arise from four-center source functions; two- and three-center hybrid integrals arise from three-center distributions; and one- and two-center Coulomb integrals have two-center sources.
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    International Journal of Quantum Chemistry 5 (1971), S. 539-548 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method for the use of natural orbital iterations in limited CI calculations is discussed. This method is then applied to the ground X2II state of the nitric oxide molecule at its experimental equilibrium internuclear separation to yield the total energy, dipole moment, spin densities at each nucleus, and approximate natural spin orbitals for this molecule.
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  • 62
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    International Journal of Quantum Chemistry 5 (1971) 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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  • 63
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    International Journal of Quantum Chemistry 7 (1973), S. 459-473 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this paper we obtain formulae useful in methods for the direct minimization of the energy functional in the LCAO-MO-MC-SCF approach. The formulae are appropriate for dealing with variations in both the linear and nonlinear parameters. We include formulae for the usual closed- and open-shell problems as special cases.
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  • 64
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    International Journal of Quantum Chemistry 6 (1972), S. 925-933 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is shown how the irreducible representations of a finite group can be calculated from the irreducible characters (the latter can be calculated exactly by using Dixon's method). All elements of the matrix, representing a group element, lie in the rational field of polynomials of ξ = exp (2πi/e), where e is the exponent of the group.
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  • 65
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    International Journal of Quantum Chemistry 6 (1972), S. 975-988 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The quadrupole moment functions (molecular quadrupole moment versus internuclear distance) have been determined by quantum mechanical calculations for H2 (by Kolos and Wolniewicz), N2 (by Wahl and Nesbet), and CO (by Nesbet). These functions are used with numerical vibrational wave functions to compute matrix elements which are useful for calculations of scattering cross sections, energy transfer rates and excitation probabilities, and infrared intensities of forbidden bands.
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    International Journal of Quantum Chemistry 7 (1973), S. 1-13 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The treatment of electrostatic interactions between molecular groups is based on quantum mechanical electron density distributions. A general method is suggested using tesseral harmonic multipole expansions and representing each set of point multipoles by a cluster of discrete charges small with respect to atomic dimensions. The procedure is carried out for the amino group with an electron density derived from the wave function of ammonia. We evaluate the optical rotation of two aminopyrrolidones as a test case. Expansions are compared for several approximate wave functions for ammonia.
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    International Journal of Quantum Chemistry 7 (1973), S. 51-62 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The energy terms arising in the water calculation by the FSGO method are analyzed as a function of the bond angle in order to gain insight into the reasons for the particular equilibrium configuration. The analysis is made in terms of symmetrically orthogonalized orbitals so as to exclude three- and four-orbital electron repulsion terms.
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    International Journal of Quantum Chemistry 7 (1973), S. 87-108 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The instabilities of the solutions to the Hartree-Fock equations for the nonalternants in the pentalene, heptalene, etc., series and in the azulene, etc., series are examined. The systems are found to have symmetry-adapted solutions which are unstable for values of the core integral β close to the standard (spectroscopic) value; for example, the pentalene solution is unstable with β equal to 75% of its standard value. The “broken” symmetry solutions although exhibiting only a very slightly lower energy (0.01 eV) may exhibit dramatically different values for other properties, e.g., 30% changes in bond orders. The off-diagonal charge-density wave (CDW) appearing in the “broken” symmetry solutions at the onset of instability is amplified as the cooperative phenomena dominate, until in the “fully correlated” limit, the linked-ethylenic (bond alternating) structure is obtained.
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    International Journal of Quantum Chemistry 7 (1973), S. 133-134 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    International Journal of Quantum Chemistry 7 (1973) 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    International Journal of Quantum Chemistry 7 (1973), S. 759-777 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The electron spin dipole-dipole interaction in CH2 has been calculated as a function of bond angle with configuration-interaction wave functions built from contracted gaussianlobe basis functions. The values D = 0.781 cm-1 and E = 0.050 cm-1 were obtained for the spin dipole-dipole contribution to these parameters for the best CI wave function at the equilibrium geometry. The angular dependence of D shows that the assumption of perfect orbital following is not valid. Based on previous estimates of the spin-orbit contribution to D, the total D is estimated to be 0.9 ± 0.1 cm-1 which is higher than the current experimental value 0.76 ± 0.02 cm-1.
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    International Journal of Quantum Chemistry 7 (1973) 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    International Journal of Quantum Chemistry 6 (1972), S. 327-336 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The one-electron Hamiltonian method is developed to solve the variational equations of the MC SCF theory.The many-parameter family of the one-electron Hamiltonian is derived and conditions for parameters to provide convergence of the SCF procedure to the energy minimum are obtained. A computation scheme based on the use of the one-electron Hamiltonian is described.
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    International Journal of Quantum Chemistry 6 (1972), S. 367-382 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    Topics: Chemistry and Pharmacology
    Notes: The separated electron pair (SEP) model (strongly orthogonal geminals) and methods for its systematic extension have been applied to three different localization schemes for C≡O. The optimum SEP wave function is obtained for the particular localization scheme that involves three equivalent bent bonds. The major corrections to the SEP model arise from one-electron transfer terms. Two-electron transfer terms were important only for those pairs that were not well localized. It was found that the separate definitions of the total intrapair and interpair correlation energies did not depend strongly on the choice of localization scheme.
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    International Journal of Quantum Chemistry 6 (1972), S. 401-406 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    Topics: Chemistry and Pharmacology
    Notes: Ground state single determinant LCAO-MO-SCF wave functions, using a large contracted Gaussian basis set (6s, 2p, 1d/3s, 1p), have been computed for the 9 electron molecular systems of CH3 and NH3+. The minimum energies obtained using Roothaan's open shell SCF procedure for the planar equilibrium geometries were -39.5703 Hartree for CH3 and -55.8945 Hartree for NH3+. Additional properties such as electron populations and multiple moments were calculated from the planar wave functions.
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    International Journal of Quantum Chemistry 6 (1972), S. 449-453 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    Topics: Chemistry and Pharmacology
    Notes: It is shown that under certain conditions the time-dependent Hamilton-Jacobi equation (TDHJE) is satisfied in the mean in quantum mechanics provided the classical action is replaced by Dirac's complex quantal action. This may be regarded as the equivalent of Ehrenfest's theorem for the TDHJE. Expectation values of operators are discussed in a similar manner.
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    International Journal of Quantum Chemistry 6 (1972), S. 501-508 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The ground state H—H+ and H—H interactions are used as model interactions for investigating the feasibility of using Gaussian basis sets for representing charge overlap effects in intermolecular forces. The non-expanded charge-induced dipole energy and the non-expanded dipole-dipole dispersion energy, respectively, for these interactions are calculated using two types of Gaussian basis functions to represent the first order wave function, Ψ(1). Very good results for these interaction energies, which include charge overlap effects, are obtained for all interatomic separations by using small Gaussian basis sets to represent the interaction, that is Ψ(1), and/or the isolated atoms (the zeroth order wave function).
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    Topics: Chemistry and Pharmacology
    Notes: The valence electron distributions of the hydrogen-bonded systems C4H4NH … NC5H5 formed from pyrrole and pyridine and C4H4N- … HNC5H+ from pyrrole anion and pyridinium ion have both been investigated using the charge iterative extended Hückel method. The results are presented in the form of contour diagrams showing the charge densities in pertinent sections of the hydrogen-bonded systems, and also in the corresponding parts of the non-interacting constituent molecules. The density differences between interacting and non-interacting systems brought about by hydrogen bonding are also presented. Like earlier investigated hydrogen bond types, an N—H … N bond is characterized by an increase of charge density in the covalent N—H bond, and a decrease at the acceptor atom. The formation of a rather low maximum in the centre of the H … N bond is also observed. The hydrogen bonding interaction causes a transfer of charge to the donor molecule of the same order of magnitude in both systems considered.
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    International Journal of Quantum Chemistry 6 (1972), S. 555-574 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A self-consistent perturbation theory is derived in the framework of Roothaan's MOLCAO procedure for closed shell systems. Contrary to previous investigations which have considered only one particle perturbations, two particle perturbation operators are considered. Expressions for the first-order density matrix and first- and second-order energy corrections are obtained. A diagram formulation of the complete perturbation expansion is presented.The results are applied to the treatment of the intermolecular interaction problem. The interaction energy is represented as a sum of several contributions: Coulomb, exchange, resonance, polarization and exchange repulsion. A semi-empirical version of the theory is suggested which explicitly involves all the physically significant energy terms and may be useful for the investigation of complex systems.
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    International Journal of Quantum Chemistry 6 (1972), S. 609-611 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The equivalence of the perturbation formalism, in the Rayleigh-Schrödinger frame-work, between secular and generalized secular equations is analysed.
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    International Journal of Quantum Chemistry 6 (1972), S. 625-637 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    Topics: Chemistry and Pharmacology
    Notes: The electronic structure and preferred conformations of F3P·BH3 and F2HP·BH3 are investigated in the framework of the CNDO/2 approximation. In complete agreement with microwave data, the staggered conformations are predicted to be the most stable ones. The barriers to internal rotation are in good agreement with experimental values (F3P·BH3: calc. = 3.03 kcal/mole, exp. = 3.24 ± 0.15 kcal/mole; F2HP·BH3: calc. = 3.63 kcal/mole, exp. = 4.05 ± 0.45 kcal/mole) and a bicentric energy partitioning shows that the variations of the total energy are completely reflected by the only variation of the interaction energy between phosphorus and H atoms bonded to boron. The analysis of the electron densities reveals the importance of the 3s(P) → 2px(B) transfer in the formation of the co-ordination. Finally, the computed dipole moment value and direction agree with corresponding experimental data.
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    International Journal of Quantum Chemistry 6 (1972), S. 663-668 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    Topics: Chemistry and Pharmacology
    Notes: The diamagnetic susceptibility χ and magnetic shielding σ for H2+ are investigated in the range of internuclear separations R = 1.6 a.u. to R = 2.4 a.u. according to a previously reported technique. From this data values of 〈χ〉 and 〈σ〉, for which nuclear motion due to zero-point vibration and centrifugal stretching is taken into account, are calculated at 300°K. These averages are 〈χ〉 = -0.3902 α2ao3 and 〈σ〉 = 1.096 × 10-5 c.g.s. units which are approximately 3.1% and 1.4% respectively, smaller than the equilibrium values.
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    International Journal of Quantum Chemistry 6 (1972), S. 725-746 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Tables of symmetrized powers of the irreducible representations of point groups are presented together with a derivation of the formula used to obtain them. It is shown how these tables may be applied to various quantum-chemical problems.
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    International Journal of Quantum Chemistry 6 (1972), S. 779-785 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    Topics: Chemistry and Pharmacology
    Notes: By a proper approximation of the interaction term in a many-electron Hamiltonian the Hartree-Fock equations are decoupled. Making use of this simplification one obtains a good initial guess for the wave function with minimal computational work. Refining the procedure, the exact HF limit can be achieved. Total energies, ionization potentials and excitation energies for light atoms are calculated.
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    International Journal of Quantum Chemistry 6 (1972) 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    International Journal of Quantum Chemistry 8 (1974), S. 315-316 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    International Journal of Quantum Chemistry 8 (1974), S. 347-362 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    Topics: Chemistry and Pharmacology
    Notes: The algebra of irreducible tensor operators is developed in the intermediate-field coupling case. The Wigner-Eckart theorem is formulated for a simple irreducible tensor operator as well as for the Kronecker and scalar products of these operators. The expressions required for the calculation of Coulomb repulsion, crystal field splitting, spin-orbit interaction, and Zeeman effect are given in detail. Recent applications to various problems in spectroscopy and magnetism of transition metal compounds are referred to.
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    Notes: Expressions are derived for the n-dependent, hydrogen-like relativistic corrections to the magnetic dipole and electric quadrupole radial hyperfine integrals of an arbitrary atomic state.Good agreement has been obtained earlier between these corrections and the relativistic Hartree-Fock results for s1/2 states. The agreement remains good for the p1/2 states. For the p3/2 states in heavier atoms the hydrogenic corrections still reproduce the Hartree-Fock trend. For the higher l values the agreement is poor. Numerical tables are given for 1 ≤ Z ≤ 100 for the s1/2, p1/2, and p3/2 magnetic dipole cases and the p3/2 quadrupole case.
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    International Journal of Quantum Chemistry 8 (1974), S. 539-546 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: SCF equations for any pure spin state are given for a spin-free system with many-particle interactions. The equations are very simple and explicit. Due to the use of different antisymmetric requirement our equations are different from some of the other methods. In our method, the abstract group theory formalism is converted into some explicit and straightforward equations which makes the many-particle interaction problem easier to handle.
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    International Journal of Quantum Chemistry 7 (1973), S. 27-34 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: SCF-LCAO-MO-CI calculations made on 2- and 4-amino-, and 2,4-diaminopteridines indicate that the most favorable site where the protonation can take place is N-1.
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    International Journal of Quantum Chemistry 7 (1973), S. 15-25 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    Topics: Chemistry and Pharmacology
    Notes: It is shown that gauge terms can be introduced into the Gaussian functions used as the basis functions for an ab initio calculation of the energy of a molecule in the presence of a uniform magnetic field so that all the integrals become independent of the origin of the vector potential. The perturbation treatment of the diamagnetic susceptibility is considered in the molecular orbital approximation. The results show that the susceptibility can be calculated using only the unperturbed orbitals and their first-order corrections. All the integrals that arise can be expressed in terms of known functions.
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    International Journal of Quantum Chemistry 8 (1974), S. 635-642 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: General formulas are obtained for evaluating a basic type of one-center two-electron integral which arises in the computation of expectation values of spin-spin and spin-orbit operators over explicitly correlated wave functions. The correlation terms are assumed to be in the form of products of Slater functions and powers (not necessarily integer) of the interelectronic coordinate rij.
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  • 93
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    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 285-300 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Formulae are presented for the evaluation of some definite integrals in which the Laguerre orthogonal functions are contained. In some cases mechanical quadratures are to be preferred, and a scheme is presented for generating such a quadrature as it is needed.
    Additional Material: 1 Tab.
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  • 94
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 345-355 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Upper and lower bounds for the second-order energy in both coupled and uncoupled Hartree-Fock perturbation theories are derived. Using these bounds inequalities are derived for the error in the geometric approximation.
    Additional Material: 1 Tab.
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  • 95
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 8 (1974), S. 17-28 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The ground state energy of the He2 system is calculated according to the techniques described in Paper I around the van der Waals equilibrium, without assuming the constancy of the intraatomic correlation energies. The second-order results do not present an attractive region; the S2 decrease of the intraatomic correlation correlation corrections is larger than the attractive interatomic correlation corrections. The further orders reverse progressively the situation and finally give a qualitatively correct potential curve after the fifth order. Reaching almost exact solutions in the considered basis, one can demonstrate that the intermolecular calculation of the system A + B in the union of the basis for A and B involves an energy decrease which simply represents the effect of the extension of the basis set; and that a proper intermolecular calculation must compare the A + B energy with the A and B energies calculated in conveniently extended basis sets including the vacant MO's of the partner.
    Additional Material: 5 Tab.
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  • 96
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 8 (1974), S. 79-82 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Molecular orbitals of some of the 3d-transition metal phthalocyanines have been calculated. π-Electron charge densities over the atomic sites and the optical properties of the metal phthalocyanines have been calculated. The effect of the introduction of different metal atoms in the centre of the organic ring on the physical properties of the metal phthalocyanines has been discussed.
    Additional Material: 3 Tab.
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  • 97
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 8 (1974), S. 107-117 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Some problems connected with the convergence of iterative solutions of the Hartree-Fock equations for the open shell systems are discussed. The nonuniqueness of the Hartree-Fock operator form is used.The method of iterating by the operator's power is developed for obtaining solutions of the Hartree-Fock equations. Some particular results for the molecules Li2+, Li2- are presented.
    Additional Material: 1 Ill.
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  • 98
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 8 (1974) 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 99
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 8 (1974), S. 951-970 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Simple rules for an estimate of the correlation effects in the low-lying states of alternant hydrocarbons, as described by the Pariser-Parr-Pople Hamiltonian, are formulated. These rules are based on the alternancy and spin symmetry classification of states in both strongly and weakly correlated limits and on the valence bond characteristics of those states in the fully correlated limit. It is shown that the largest effect of the electron correlation will be found for the singlet “minus” states (using Pariser's classification of the alternancy symmetry species), a smaller effect for the triplet “plus” states, and a much smaller effect for the remaining states. These rules are exemplified by limited CI calculations including all monoexcited and all mono- and bi-excited configurations, respectively, for a number of π-electronic systems. In view of these rules the success of the PPP model in the monoexcited CI approximation may be understood.
    Additional Material: 7 Ill.
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  • 100
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 8 (1974), S. 263-266 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The two-center core-electron attraction integral VAB in zero-differential overlap semiempirical MO methods is examined. It is concluded that core-valence orthogonality and valence symmetrical orthogonalization effects must be considered, and that these effects provide justification for the CNDO/2 approximation VAB = ZBγAB.
    Additional Material: 1 Ill.
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