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  • Articles: DFG German National Licenses  (129)
  • 1995-1999  (21)
  • 1985-1989
  • 1970-1974  (108)
  • 1999  (21)
  • 1973  (108)
  • Atomic, Molecular and Optical Physics
  • Genetics
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  • Articles: DFG German National Licenses  (129)
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Years
  • 1995-1999  (21)
  • 1985-1989
  • 1970-1974  (108)
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  • 1
    Electronic Resource
    Electronic Resource
    Linkage analysis of candidate myelin genes in familial multiple sclerosis (1999)
    Springer
    Neurogenetics 2 (1999), S. 155-162 
    Details
    ISSN: 1364-6753
    Keywords: Key words Multiple sclerosis ; Genetics ; Myelin basic protein ; Myelin oligodendrocyte glycoprotein ; Proteolipid protein
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: ABSTRACT Multiple sclerosis (MS) is an autoimmune demyelinating disease of the central nervous system. A complex genetic etiology is thought to underlie susceptibility to this disease. The present study was designed to analyze whether differences in genes that encode myelin proteins influence susceptibility to MS. We performed linkage analysis of MS to markers in chromosomal regions that include the genes encoding myelin basic protein (MBP), proteolipid protein (PLP), myelin-associated glycoprotein (MAG), oligodendrocyte myelin glycoprotein (OMGP), and myelin oligodendrocyte glycoprotein (MOG) in a well-characterized population of 65 multiplex MS families consisting of 399 total individuals, 169 affected with MS and 102 affected sibpairs. Physical mapping data permitted placement of MAG and PLP genes on the Genethon genetic map; all other genes were mapped on the Genethon genetic map by linkage analysis. For each gene, at least one marker within the gene and/or two tightly linked flanking markers were analyzed. Marker data analysis employed a combination of genetic trait model-dependent (parametric) and model-independent linkage methods. Results indicate that MAG, MBP, OMGP, and PLP genes do not have a significant genetic effect on susceptibility to MS in this population. As MOG resides within the MHC, a potential role of the MOG gene could not be excluded.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s100480050076
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  • 2
    Electronic Resource
    Electronic Resource
    The neurofibromatoses. An overview (1999)
    Springer
    Italian journal of neurological sciences 20 (1999), S. 89-108 
    Details
    ISSN: 1126-5442
    Keywords: Key words Neurofibromatosis ; Nf1 ; Nf2 ; Mosaic/segmental neurofibromatosis ; Variants ; Classification ; Neurological manifestations ; Genetics ; Childhood ; Adulthood
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract The last two decades have seen clinical and molecular delineation of the different forms of neurofibromatosis. Differentiation of these forms is not just an academic exercise: their natural history, management and genetic counselling are quite different. Of the numerical classifications of neurofibromatosis proposed in the past, only neurofibromatosis type 1 (Nf1) and neurofibromatosis type 2 (Nf2) are now well delineated clinically and have been shown to be distinct at the molecular level. For both forms of neurofibromatosis, patients with clinical generalised disease have been demonstrated to be mosaic at the molecular level, and features of segmental or mosaic Nf1 and Nf2 have been delineated. Other reported forms of neurofibromatosis are rarer; they include Watson syndrome, hereditary spinal neurofibromatosis, familial intestinal neurofibromatosis, autosomal dominant café-au-lait spots alone, autosomal dominant neurofibromas alone, and schwannomatosis, the latter believed to be a variant of Nf2. Further delineation is neeeded for individuals having overlapping features of Noonan's syndrome and neurofibromatosis (the so-called Noonan/neurofibromatosis syndrome) and the syndrome of “multiple naevi, multiple schwannomas and multiple vaginal leiomyomas”. In this article we review the forms of neurofibromatosis which we believe are true clinical entities. Particular attention is given to the neurological manifestations of neurofibromatosis.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s100720050017
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  • 3
    Electronic Resource
    Electronic Resource
    Insulin resistance and impaired insulin secretion due to phosphofructo-1-kinase-deficiency in humans (1999)
    Springer
    Journal of molecular medicine 77 (1999), S. 96-103 
    Details
    ISSN: 1432-1440
    Keywords: Key words Diabetes ; Genetics ; Phosphofructokinase ; Glycogenosis ; NIDDM ; PFK
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract The etiology of non-insulin-dependent diabetes mellitus (NIDDM) is usually explained as a combination of peripheral insulin resistance and impaired beta-cell function. Phosphofructo-1-kinase (PFK1) is a rate limiting enzyme in glycolysis, and its muscle subtype (PFK1-M) deficiency leads to an autosomal recessively inherited disorder known as glycogenosis type VII or Tarui’s disease. It was evaluated whether PFK1-M deficiency leads to NIDDM in humans. A core family of four was evaluated for PFK1-M deficiency by DNA- and enzyme-activity-analyses. All members underwent oral and intravenous glucose tolerance test (oGTT/ivgtt), as well as an insulin sensitivity test (IST) using octreotide. Results: Father (46 years, BMI 22.4 kg/m2) and older son (19 years, BMI 17.8 kg/m5) showed homozygous PFK1-M deficiency, while mother (47 years, BMI 28.4 kg/m5) and younger son (13 years, BMI 16.5 kg/m5) were shown to be heterozygously PFK1-M-deficient on enzyme activity levels. DNA analysis revealed an exon 5-missense-mutation at one allele of all four members, and an exon 22-frameshift-mutation at the other allele of the two homozygously affected individuals. By oGTT the father showed impaired glucose tolerance, and the mother clinical diabetes. By ivGTT both parents and the older son had a decreased first phase insulin secretion, and a diminished glucose disappearance rate. The IST showed marked insulin resistance in both parents and the older son, and moderate resistance in the younger son, previously not described. Conclusion: PFK1-M-deficiency leads to a metabolic state typical for early NIDDM in homozygously affected humans, especially concerning insulin resistance and loss of first phase beta-cell insulin secretion, and may contribute to the manifestation of NIDDM in a subgroup of patients.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s001090050311
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  • 4
    Electronic Resource
    Electronic Resource
    Erbliche Ursachen und Risikofaktoren der Alzheimer-Krankheit (1999)
    Springer
    Der Nervenarzt 70 (1999), S. 195-205 
    Details
    ISSN: 1433-0407
    Keywords: Schlüsselwörter Alzheimer-Krankheit ; Genetik ; Risikofaktoren ; Genetische Beratung ; Key words Alzheimer’s disease ; Genetics ; Risk factors ; Genetic counseling
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Description / Table of Contents: Summary A multifactorial etiology underlies the majority of cases of Alzheimer’s disease (AD). Both ill-defined environmental and genetic factors contribute to the development of the disease. Allele ɛ4 of ApoE is a genetic risk factor. Its presence increases the risk of developing AD. However, presence of e4 is neither necessary nor sufficient for the disease to arise. Apart from the common multifactorial forms of the disease, there are rare variants which are inherited as Mendelian traits. To date three genes are known that can be mutated in these rare forms of AD. Of these, mutations in the gene presenilin 1 on chromosome 14 are most frequent. In addition, mutations in the gene presenilin 2 on chromosome 1 and in the amyloid precursor protein gene (APP on chromosome 21) occur in autosomal dominant AD. This article reviews our present knowledge of the genetics of AD and discusses its relevance for patients with AD and their relatives.
    Notes: Zusammenfassung Der Großteil der Fälle von Alzheimer-Krankheit (AK) hat eine multifaktorielle Ätiologie. Das bedeutet, bisher nicht genauer bekannte Umwelteinflüsse und genetische Faktoren spielen bei der Entwicklung der Krankheit eine wesentliche Rolle. Von seiten der Genetik unterscheidet man bei der AK gegenwärtig genetische Risikofaktroren und Mutationen. Der einzige bisher gesicherte genetische Risikofaktor ist das Allel ɛ4 des Gens für Apolipoprotein E auf Chromosom 19. Dieses Allel erhöht die Wahrscheinlichkeit, an der AK zu erkranken, ist jedoch weder eine notwendige noch eine hinreichende Bedingung. Neben den häufigen Formen mit multifaktorieller Ätiologie kommen seltene Varianten der Krankheit vor, die nach Mendelschen Regeln vererbt werden. Bisher sind 3 Gene bekannt, die bei diesen seltenen, in der Regel früh auftretenden und autosomal dominant vererbten Formen mutiert sein können. Am häufigsten findet sich bei den autosomal-dominanten Fällen eine Mutation im Gen präsenilin 1 auf Chromosom 14, seltener liegen Mutationen im Gen präsenilin 2 auf Chromosom 1 und im Gen des Amyloid- Vorläuferproteins auf Chromosom 21 vor. In diesem Beitrag geben wir eine Übersicht über gegenwärtige Befunde zur Genetik der AK und diskutieren die Bedeutung dieses Wissens für Patienten und deren Verwandte.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s001150050423
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  • 5
    Electronic Resource
    Electronic Resource
    Genetik schizophrener Störungen Neuere Konzepte und Befunde (1999)
    Springer
    Der Nervenarzt 70 (1999), S. 955-969 
    Details
    ISSN: 1433-0407
    Keywords: Schlüsselwörter Schizophrenie ; Genetik ; Schizophrenes Spektrum ; Kopplungsuntersuchungen ; Assoziationsuntersuchungen ; Key words Schizophrenia ; Genetics ; Schizophrenia spectrum ; Linkage studies ; Association studies
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Description / Table of Contents: Summary Schizophrenia is a genetic complex disease as it does not follow monogenic transmission while non-familial environmental factors have a strong additional impact. A heterogenous, continuous phenotype is transmitted in families which can now be more precisely characterized. Genes coding for proteins with presumed pathophysiological relevance are apparently not playing a major causal role. However, in the last three years several (currently seven) candidate regions have been identified in a replicable manner by linkage studies. These regions are likely to host susceptibility genes for schizophrenia, but none of them has been identified up to now. Given these findings, polygenic transmission has now become very likely. The candidate regions are currently being narrowed down by various promising techniques.
    Notes: Zusammenfassung Die Schizophrenie gehört zu den genetisch komplexen Erkrankungen, die keinem monogenen Erbgang folgen und bei denen auch nichtfamiliäre Umgebungsfaktoren eine wichtige Rolle spielen. Dabei wird intrafamiliär ein heterogener, quantitativ variierender Phänotyp übertragen, der zunehmend genauer charakterisiert werden kann. Keines der bekannten Gene mit vermuteter pathophysiologischer Relevanz spielt nach den bisherigen Erkenntnissen eine substantielle Rolle. In den vergangenen drei Jahren ist es aber erstmals durch Kopplungsuntersuchungen gelungen, mehrere replizierbare Kandidatenregionen (derzeit sieben) auf dem Genom zu identifizieren, in denen vermutlich Suszeptibilitätsgene für Schizophrenie liegen. Keines dieser Gene wurde jedoch bislang identifiziert. Mit diesen Befunden ist eine polygene Übertragung der Schizophrenie sehr wahrscheinlich geworden. Verschiedene Techniken zur Eingrenzung der Kandidatenregionen werden derzeit erfolgreich angewandt.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s001150050524
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  • 6
    Electronic Resource
    Electronic Resource
    A mutation at codon 279 (N279K) in exon 10 of the Tau gene causes a tauopathy with dementia and supranuclear palsy (1999)
    Springer
    Acta neuropathologica 98 (1999), S. 62-77 
    Details
    ISSN: 1432-0533
    Keywords: Key words Frontotemporal dementia ; Genetics ; Progressive supranuclear palsy ; Tauopathy ; Exon ; amplifcation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Recently intronic and exonic mutations in the Tau gene have been found to be associated with familial neurodegenerative syndromes characterized not only by a predominantly frontotemporal dementia but also by the presence of neurological signs consistent with the dysfunction of multiple subcortical neuronal circuitries. Among families, the symptomatology appears to vary in quality and severity in relation to the specific Tau gene mutation and often may include parkinsonism, supranuclear palsies, and/or myoclonus, in addition to dementia. We carried out molecular genetic and neuropathological studies on two patients from a French family presenting, early in their fifth decade, a cognitive impairment and supranuclear palsy followed by an akinetic rigid syndrome and dementia. The proband died severely demented 7 years after the onset of the symptoms; currently, his brother is still alive although his disease is progressing. In both patients, we found a Tau gene mutation in exon 10 at codon 279, resulting in an asparagine to lysine substitution (N279K). Neuropathologically, widespread neuronal and glial tau accumulation in the cortex, basal ganglia, brain stem nuclei as well as in the white matter were the hallmark of the disease. These deposits were shown by immunohistochemistry and immunoelectron microscopy, using a battery of antibodies to phosphorylation-dependent and phosphorylation-independent epitopes present in multiple tau regions. In the neocortex, tau-immunopositive glial cells were more numerous than immunopositive neurons; the deeper cortical layers as well as the white matter adjacent to the cortex contained the largest amount of immunolabeled glial cells. In contrast, some brain stem nuclei contained more neurons with tau deposits than immunolabeled glial cells. The correlation of clinical, neuropathological and molecular genetic findings emphasize the phenotypic heterogeneitiy of diseases caused by Tau gene mutations. Furthermore, to test the effect of the N279K mutation and compare it with the effect of the P301L exon 10 mutation on alternative splicing of Tau exon 10, we used an exon amplification assay. Our results suggest that the N279K mutation affects splicing similar to the intronic mutations, allowing exon 10 to be incorporated more frequently in the Tau transcript.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s004010051052
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  • 7
    Electronic Resource
    Electronic Resource
    Management of mantle cell lymphoma (1999)
    Springer
    Annals of hematology 78 (1999), S. 485-494 
    Details
    ISSN: 1432-0584
    Keywords: Key words Mantle cell lymphoma ; Classification ; Pathology ; Prognosis ; Immunology ; Genetics ; Antineoplastic agents ; Combined ; Therapeutic use ; Radiotherapy ; Hematopoietic stem cell transplantation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002770050545
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  • 8
    Electronic Resource
    Electronic Resource
    Why is acute leukemia more common in males? A possible sex-determined risk linked to the ABO blood group genes (1999)
    Springer
    Annals of hematology 78 (1999), S. 233-236 
    Details
    ISSN: 1432-0584
    Keywords: Key words Acute leukemia ; Genetics ; Sex ; ABO Blood group
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract  Acute leukemia is more common in males at almost every age, and this fact remains unexplained. A study was carried out in northeast peninsular Malaysia, where the population is predominantly Malay, to examine whether there was a difference in ABO blood group distribution between males and females with acute leukemia (AL). The ABO blood groups of 109 male and 79 female patients with AL (98 ALL, 90 AML) were compared with those of 1019 controls. In the control population, 39.7% were group O. Among males with AL, 39.4% were group O, whereas among females with AL, the proportion was 24.1% (p=0.03). The same trend to a lower proportion of group O among females was seen if the group was divided into adult/pediatric or lymphoblastic/myeloblastic groups, though these differences were not statistically significant. If these findings can be confirmed, they suggest the presence of a "sex-responsive" gene near to the ABO gene locus on chromosome 9, which relatively protects group O women against AL, at least in our population. The existence of such a gene might also partly explain why acute leukemia, and possibly other childhood cancers, are more common in males.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002770050507
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  • 9
    Electronic Resource
    Electronic Resource
    Analysis of potential phosphorylation sites in human T cell leukemia virus type 1 Tax (1999)
    Springer
    Journal of biomedical science 6 (1999), S. 206-212 
    Details
    ISSN: 1423-0127
    Keywords: Tax ; HTLV-1 ; Trans-activation ; Phosphorylation ; Mutagenesis ; Transcription ; Genetics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Abstract The human T cell leukemia virus type 1 (HTLV-1) Tax is a phosphoprotein, however, the contribution of phosphorylation to Tax activity is unknown. Previous studies have shown that phosphorylation of Tax occurs on serine residue(s), within one tryptic fragment, in response to 4β-phorbol-12β-myristate-13α-acetate, in both mouse and human cells. Studies were conducted in multiple cell lines to identify the specific phosphorylated serines as a prelude to functional analysis. The phosphorylation pattern of Tax was found to be different in 293T and COS-7 cells in comparison with MT-4 and Px-1 cells. However, one tryptic fragment remained consistent in comigration analyses among all cell lines. Using selected Tax serine mutants a tryptic fragment containing a serine at residue 113 believed to be the site of phosphorylation of Tax did not comigrate with the common phosphorylated tryptic fragment. Analysis of selected Tax mutants for ability totrans-activate the cytomegalovirus promoter demonstrated mutation of serine 77 to alanine reducedtrans-activation by 90% compared to wild-type Tax. However, examination of the phosphorylation pattern of the serine 77 mutant demonstrated that it is not the site of phosphorylation. These studies demonstrate the importance of using relevant cell lines to characterize the role of phosphorylation in protein function.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02255904
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  • 10
    Electronic Resource
    Electronic Resource
    Pathologie der Rhabdo- myosarkome des Kindes- und Adoleszentenalters Ein Bericht des Kindertumorregisters bei der Gesellschaft für Pädiatrische Onkologie und Hämatologie (GPOH) (1999)
    Springer
    Der Pathologe 20 (1999), S. 87-97 
    Details
    ISSN: 1432-1963
    Keywords: Schlüsselwörter Rhadomyosarkom ; Klassifizierung ; Immunhistochemie ; Genetik ; Prognose ; Key words Rhabdomyosarcoma ; Classification ; Immunohistochemistry ; Genetics ; Prognosis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Description / Table of Contents: Summary Rhabdomyosarcoma (RMS) is the most important and a very heterogeneous group of malignant soft tissue tumors of childhood and adolescence.The two major subtypes (embryonal and alveolar) share a common myogenic differentiation, but seem to be histogenetically not related. The so-called ’International Classification of Rhabdomyosarcoma’ includes, besides the two major subtypes, the botryoid and leiomyomatous subtypes of embryonal RMS which are associated with a better prognosis and are treated less aggressively according to current protocols. In addition, the solid variant of alveolar RMS is included in the alveolar group of RMS. The identification of the various subtypes is necessary and important because the treatment with the current protocols is also related to histology. Using conventional stains and immunohistochemistry, these subtypes are distinguishable. Genetic analysis can be helpful in the demonstration of t(2;13) or t(1;13) translocations in alveolar RMS. The identification of alveolar RMS with t(1;13) translocation might become important in the future, because this type of translocation seems to be related to a better prognosis as compared to tumors with a t(2;13) translocation.
    Notes: Zusammenfassung Rhabdomyosarkome stellen eine heterogene Gruppe von ganz verschiedenartigen, histogenetisch wohl nicht zusammengehörenden Tumoren dar. Nach der heute verwendeten „Internationalen Klassifikation” der Rhabdomyosarkome werden neben der Unterteilung in embryonalen und alveoläre Rhabdomyossarkome auch Subtypen des embryonalen RMS identifiziert (botryoider und leiomyomatöser Subtyp), die durch eine günstigere Prognose und durch die Notwendigkeit einer weniger aggressive Therapie gekennzeichnet sind. Durch Einsatz von verschiedenen histologischen und immunhistochemischen Färbungen ist die Identifizierung der verschiedenen Typen der RMS heute möglich und auch zwingend notwendig, da die einzelnen Entitäten nach ganz unterschiedlichen Therapieprotokollen behandelt werden. Der Nachweis typischer molekulargenetischer Veränderungen kann in der Unterscheidung insbesondere von embryonalen und alveolären RMS hilfreich sein. In der Regel ist die Abgrenzung zwischen diesen beiden Entitäten auch an konventionell gefärbten Schnittpräparaten möglich. Die Identifizierung von alveolären RMS mit einer t(1;13)-Translokation könnte in Zukunft eine große Bedeutung haben, da diese genetische Veränderung möglicherweise mit einer günstigeren Prognose assoziert sein könnte als die t(2;13)-Translokation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002920050326
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  • 11
    Electronic Resource
    Electronic Resource
    Clinical relevance of monosomy 22q11.2 in children with pulmonary atresia and ventricular septal defect (1999)
    Springer
    European journal of pediatrics 158 (1999), S. 302-307 
    Details
    ISSN: 1432-1076
    Keywords: Key words Congenital heart disease ; Pulmonary atresia and ventricular septal defect ; Genetics ; Monosomy 22q11.2
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract The purpose of our study was to describe the prevalence and the clinical spectrum of monosomy 22q11.2 in a population of patients with pulmonary atresia and ventricular septal defect. We examined all 44 patients with this conotruncal cardiac malformation who presented to our institution from January 1994 until December 1997. The type of collateral lung perfusion was recorded including anomalies of the pulmonary arteries as well as facial and immunological abnormalities. Molecular-cytogenetic testing for a 22q11.2 microdeletion was performed using the probes D22S75 and cHKAD26. Statistical differences were evaluated with the Fisher's Exact Test. Monosomy 22q11.2 was present in ten children (23%) with major aortopulmonary collateral arteries (group 1). The remaining 13 children (29%) with major aortopulmonary collateral arteries (group 2) and all 21 children (48%) with ductus arteriosus (group 3) were negative for this microdeletion. All children in group 1 had facial anomalies, six had mild immunological abnormalities including decreased CD 4+ or CD 8+ cells. Anomalies of the pulmonary vascular bed were significantly more frequent in children of group 1 (9/10) than in children of group 2 (4/13) or group 3 (0/21). Due to these pulmonary vascular anomalies, corrective surgery had been accomplished in fewer children with monosomy 22q11.2 (none in group 1) as compared to 7/13 children in group 2 and 14/21 children in group 3. Conclusion In children with pulmonary atresia and ventricular septal defect, monosomy 22q11.2 is preferentially associated with major aortopulmonary collateral arteries. Due to the higher incidence of pulmonary arterial abnormalities, successful surgical repair will require a different therapeutic approach in most patients with this microdeletion.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s004310051077
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  • 12
    Electronic Resource
    Electronic Resource
    Controlling septation in fission yeast: finding the middle, and timing it right (1999)
    Springer
    Current genetics 35 (1999), S. 571-584 
    Details
    ISSN: 1432-0983
    Keywords: Key words Cytokinesis ; Kinase ; Mitosis ; Schizosaccharomyces pombe ; Cell division ; Phosphatase ; Mutant ; Genetics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Abstract The fission yeast Schizosaccharomyces pombe provides a simple eukaryotic model for the study of cytokinesis. S. pombe cells are rod-shaped, grow mainly by elongation at their tips, and divide by binary fission after forming a centrally placed division septum. Analysis of mutants has begun to shed light upon how septum formation and cytokinesis are regulated both spatially and temporally. Some of the proteins involved in these events have been functionally conserved throughout eukaryotic evolution, suggesting that aspects of this control will be common to all eukaryotic cells.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002940050455
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  • 13
    Electronic Resource
    Electronic Resource
    Polymorphisms in the glutamate transporter gene EAAT2 in European ALS patients (1999)
    Springer
    Journal of neurology 246 (1999), S. 1140-1144 
    Details
    ISSN: 1432-1459
    Keywords: Key words Amyotrophic lateral sclerosis ; Genetics ; Glutamate transporter gene
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Amyotrophic lateral sclerosis (ALS) is a progressive neurological disorder characterised by degeneration of upper and lower motor neurons. Whilst the primary pathogenic trigger is unknown in most cases, evidence is mounting to implicate a role for glutamate-mediated neurotoxicity in the disorder. Recent studies have shown reduced levels of the mainly astroglial glutamate transporter EAAT2 in ALS motor cortex and spinal cord and multiple abnormal EAAT2 mRNA species in ALS brain tissue. One cause of the low EAAT2 levels may be that point mutations in the EAAT2 gene, EAAT2, result in an abnormal unstable protein. To test this hypothesis we analysed EAAT2 in 128 sporadic and 23 familial European ALS cases. No variants within the coding sequence of EAAT2 to affect the protein sequence nor in the consensus splice sites of the flanking intronic sequences were found in any cases, similar to findings in other reports. Frequent polymorphisms within the flanking intronic sequences of both exons 2 and 4 were seen but at similar frequencies in controls. Mechanisms other than mutations within the coding region of EAAT2 must therefore be responsible for the low levels of EAAT2 seen in most cases of ALS.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s004150050532
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  • 14
    Electronic Resource
    Electronic Resource
    Etiology of the inflammatory bowel diseases (1999)
    Springer
    International journal of colorectal disease 14 (1999), S. 2-9 
    Details
    ISSN: 1432-1262
    Keywords: Key words Inflammatory bowel disease ; Crohn's disease ; Ulcerative colitis ; Epidemiology ; Genetics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Inflammatory bowel diseases (IBD) are complex disorders. While the exact etiology of these diseases remains unknown, recent progress in the epidemiology and genetics of IBD has clearly demonstrated both environmental and genetic factors to play a role in the development of the disease, and it is expected that some risk factors are common for both Crohn's disease (CD) and ulcerative colitis (UC). The environmental factor(s) are associated with the Western way of life in the second half of the twentieth century. Cigarette smoking is presently the best known environmental factor. However, the effect of tobacco is opposite in CD and UC. A familial history of IBD is the most important risk factor for developing the disease, suggesting a genetic predisposition to IBD. This hypothesis has recently been confirmed by the localization of at least two susceptibility loci on chromosomes 12 and 16. These genes seem to play a role in both CD and UC. They must now to be identified.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s003840050175
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  • 15
    Electronic Resource
    Electronic Resource
    Craniosynostosis: from a clinical description to an understanding of bone formation of the skull (1999)
    Springer
    Child's nervous system 15 (1999), S. 676-680 
    Details
    ISSN: 1433-0350
    Keywords: Key words Craniosynostosis ; Genetics ; FGFR ; Msx2 ; Development ; Skull
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract  The genetic studies of syndromic craniosynostoses lead to the characterisation of genes that regulate the correct development of the bones of the skull. From these studies, it appears that FGF/FGFR signalling has a crucial role in this problem. Numerous mutations affecting the genes coding for FGFR1, 2 or 3 are responsible for these syndromes. It is interesting to note that some identical mutations produced various different phenotypes, suggesting that other genes modulate the phenotypic expressivity. The other involved genes in these syndromes code for such proteins as Msx2 or Twist that interact in the cellular pathways responsible for FGF action. From these genetic studies, it is now important to establish the role of these proteins during the development of the skull. Msx2 plays a repressive role in osteogenesis, whereas FGFRs act as promoting proteins. In the near future, it will be very important to improve our understanding of these phenomena in order to test specific treatments to prevent the development of such syndromes.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s003810050457
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  • 16
    Electronic Resource
    Electronic Resource
    Early diagnosis and the clinical genetics of Alzheimer’s disease (1999)
    Springer
    Journal of neurology 246 (1999), S. 69-72 
    Details
    ISSN: 1432-1459
    Keywords: Key words Alzheimer’s disease ; Genetics ; Genetic counseling ; Predictive testing ; Diagnosis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Alzheimer’s disease (AD) has a significant genetic background manifested as autosomal dominant inheritance in some early-onset families and as familial risk in late-onset cases. Three genes responsible for early-onset autosomal dominant AD have been identified, and one gene, apolipoprotein E, has been confirmed as a susceptibility gene for late-onset forms of the disorder. These findings raise the possibility of genetic testing, either for early diagnosis or prediction. For early-onset autosomal dominant AD genetic testing will have a limited but useful role in confirming diagnosis in established cases and in predictive counselling for relatives; a situation analogous to that for Huntington’s disease. For late-onset AD significant problems remain to be overcome before the advances in molecular genetics have a direct clinical application
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s004150050310
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    Electronic Resource
    Electronic Resource
    Mitochondrial DNA mutation at np 3243 in a family with maternally inherited diabetes mellitus (1999)
    Springer
    Acta diabetologica 36 (1999), S. 163-167 
    Details
    ISSN: 1432-5233
    Keywords: Key words Mitochondrial DNA ; Genetics ; Maternally inherited diabetes mellitus ; Deafness ; np 3243 mutation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Mitochondrial DNA (mtDNA) gene defects may play a role in the development of maternally inherited diabetes mellitus and deafness (MIDD). A family from Southern Italy who showed maternal transmission of type 2 diabetes mellitus with three individuals affected is described. A 10.4 kb deletion and mutations at nucleotide positions (np) 3243, 7445 and 11778 in the mtDNA of six relatives were sought. The mitochondrial np 3243 mutation of the tRNA Leu (UUR) gene was identified in a boy affected by optic atrophy and mental retardation, as well as in his diabetic mother. No other mutations or deletions were found. Our study points out the variable phenotypic expression of the np 3243 mtDNA mutation. This may suggest the presence of other mitochondrial or nuclear mutations required to modulate the phenotype. A clinical and metabolic follow-up of all family members was necessary to understand the role of the np 3243 mutation, especially in one child affected by optic atrophy and mental retardation. Further studies will be aimed at investigating the prevalence of mutations and deletions of mtDNA in type 2 diabetes mellitus.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s005920050161
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  • 18
    Electronic Resource
    Electronic Resource
    Self-incompatibility in passion fruit: evidence of two locus genetic control (1999)
    Springer
    Theoretical and applied genetics 98 (1999), S. 564-568 
    Details
    ISSN: 1432-2242
    Keywords: Key words Passiflora ; Self-incompatibility ; Genetics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Abstract  The self-incompatibility in yellow passion fruit was previously described as homomorphic sporophytic with monofactorial inheritance. Five progenies were obtained by bud-selfing. The plants of these progenies were selfed, reciprocally crossed within each progeny and crossed with known incompatible phenotypes to identify their phenotypic group. Fruit set was evaluated at the 7th day after pollination. Two progenies consisted of two self-incompatible groups, the other three formed three suck groups. The groups were identified as S1, S2, S3, S4, S5 and S6. The results provide evidence that the self-incompatibility of passion fruit is controlled by two loci, the S-gene and another, whose expression needs to be investigated.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s001220051105
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  • 19
    Electronic Resource
    Electronic Resource
    AC/GT and AG/CT microsatellite repeats in peach [Prunus persica (L) Batsch]: isolation, characterisation and cross-species amplification in Prunus (1999)
    Springer
    Theoretical and applied genetics 99 (1999), S. 65-72 
    Details
    ISSN: 1432-2242
    Keywords: Key words Simple sequence repeat (SSR) ; Microsatellites ; Molecular markers ; Genetics ; Fingerprinting
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Abstract  We report the sequences of 17 primer pairs of microsatellite loci, which we have cloned and sequenced from two genomic libraries of peach [Prunus persica (L) Batsch] ‘Redhaven’, enriched for AC/GT and AG/CT repeats respectively. For ten of these microsatellite loci we were able to demonstrate Mendelian inheritance in a segregating back-cross population; the remainder did not segregate. The polymorphism of the microsatellites was evaluated in a panel of ten peach genotypes, including true-to-type peaches, nectarines and one canning-peach. Fifteen microsatellites (88%) were polymorphic showing 2–4 alleles each. The mean heterozygosity, averaged over all loci, was 0.32 and significantly higher than that reported in the literature for isozymes and molecular markers, such as RFLPs and RAPDs. We have also assayed the cross-species transportability and found that ten microsatellite (59%) gave apparently correct amplification in all Prunus species surveyed, namely P. domestica (European plum), P. salicina (Japanese plum), P. armeniaca (apricot), P. dulcis (almond), P. persica var. vulgaris (peach), P. persica var. laevis (nectarine), P. avium (sweet cherry) and P. cerasus (sour cherry), with three of them also being amplified in Malus (apple). The remaining microsatellites gave less-extensive amplification. Because of their appreciable polymorphism and wide cross-species transportability, most of these new markers can be integrated into the linkage maps which are currently being constructed in peach, as well as in other stone fruit crops, such as almond, apricot, cherry and plum.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s001220051209
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  • 20
    Electronic Resource
    Electronic Resource
    A stylar ribonuclease assay to detect self-compatible seedlings in almond progenies (1999)
    Springer
    Theoretical and applied genetics 99 (1999), S. 800-810 
    Details
    ISSN: 1432-2242
    Keywords: Key words Almond ; Compatibility ; Genetics ; Prunus dulcis ; Ribonucleases
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Abstract  Six almond progenies, each the product of a cross between a self-compatible and a self-incompatible parent, were analysed for stylar ribonucleases. Proteins were extracted and separated using non-equilibrium pH gradient electrofocusing (NEPHGE), and the gels were stained for ribonuclease activity. Most seedlings showed either two principal bands, interpreted as corresponding to two incompatibility alleles, or a single band. The seedlings were also bagged in the field at flowering time to determine fruit set after selfing, and some were also examined for the growth of pollen-tubes in selfed styles using UV fluorescence microscopy. With very few exceptions, those seedlings showing single-banded zymograms were found to be self-compatible according to field and microscope studies, and those with two bands were found to be self-incompatible. We conclude that the allele for self-compatibility in almond does not code for ribonuclease activity and that the ribonuclease isoenzyme assay is a convenient technique for predicting self-compatibility in segregating progenies. A novel band in two derivatives of ’Ferrastar’ was ascribed to a new incompatibility allele, S 10 .
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s001220051299
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  • 21
    Electronic Resource
    Electronic Resource
    Division of labor in a dynamic environment: response by honeybees (Apis mellifera) to graded changes in colony pollen stores (1999)
    Springer
    Behavioral ecology and sociobiology 46 (1999), S. 171-179 
    Details
    ISSN: 1432-0762
    Keywords: Key words Honeybee ; Apis mellifera ; Division of labor ; Genetics ; Pollen foraging
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Abstract  A fundamental requirement of task regulation in social groups is that it must allow colony flexibility. We tested assumptions of three task regulation models for how honeybee colonies respond to graded changes in need for a specific task, pollen foraging. We gradually changed colony pollen stores and measured behavioral and genotypic changes in the foraging population. Colonies did not respond in a graded manner, but in six of seven cases showed a stepwise change in foraging activity as pollen storage levels moved beyond a set point. Changes in colony performance resulted from changes in recruitment of new foragers to pollen collection, rather than from changes in individual foraging effort. Where we were able to track genotypic variation, increases in pollen foraging were accompanied by a corresponding increase in the genotypic diversity of pollen foragers. Our data support previous findings that genotypic variation plays an important role in task regulation. However, the stepwise change in colony behavior suggests that colony foraging flexibility is best explained by an integrated model incorporating genotypic variation in task choice, but in which colony response is amplified by social interactions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002650050607
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    Electronic Resource
    Electronic Resource
    Simple test of the utility of modified Hartree-Fock orbitals: The He atomThis work was supported in part by a grant from the National Science Foundation (GP-21298) to The Catholic University of America and is taken from a thesis submitted by P. Palting in partial fulfillment of the requirements for the Ph.D. degree at The American University. (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 301-307 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method proposed recently for the generation of modified Hartree-Fock virtual orbitals has been tested by performing a simple configuration-interaction calculation for the ground state of the He atom. A very compact truncated basis set was constructed by using an a priori criterion based on the probability density within the region of the occupied orbital. The best results were obtained by making the virtual orbital energies more positive.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070212
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    Electronic Resource
    Electronic Resource
    Direct minimization of the energy functional in LCAO-MO calculations (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 459-473 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this paper we obtain formulae useful in methods for the direct minimization of the energy functional in the LCAO-MO-MC-SCF approach. The formulae are appropriate for dealing with variations in both the linear and nonlinear parameters. We include formulae for the usual closed- and open-shell problems as special cases.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070304
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    Electronic Resource
    Electronic Resource
    Electrostatic representations of molecular groups (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 1-13 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The treatment of electrostatic interactions between molecular groups is based on quantum mechanical electron density distributions. A general method is suggested using tesseral harmonic multipole expansions and representing each set of point multipoles by a cluster of discrete charges small with respect to atomic dimensions. The procedure is carried out for the amino group with an electron density derived from the wave function of ammonia. We evaluate the optical rotation of two aminopyrrolidones as a test case. Expansions are compared for several approximate wave functions for ammonia.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070103
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    Electronic Resource
    Electronic Resource
    A floating spherical gaussian orbital model of molecular structure. XII. Analysis of energy terms affecting the geometry of the water molecule (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 51-62 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The energy terms arising in the water calculation by the FSGO method are analyzed as a function of the bond angle in order to gain insight into the reasons for the particular equilibrium configuration. The analysis is made in terms of symmetrically orthogonalized orbitals so as to exclude three- and four-orbital electron repulsion terms.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070107
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  • 26
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    Electronic Resource
    Stability conditions for the solutions of the hartree-fock equations. VII. Stability of some closed-shell nonalternant systemsQTG Publication M-121. (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 87-108 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The instabilities of the solutions to the Hartree-Fock equations for the nonalternants in the pentalene, heptalene, etc., series and in the azulene, etc., series are examined. The systems are found to have symmetry-adapted solutions which are unstable for values of the core integral β close to the standard (spectroscopic) value; for example, the pentalene solution is unstable with β equal to 75% of its standard value. The “broken” symmetry solutions although exhibiting only a very slightly lower energy (0.01 eV) may exhibit dramatically different values for other properties, e.g., 30% changes in bond orders. The off-diagonal charge-density wave (CDW) appearing in the “broken” symmetry solutions at the onset of instability is amplified as the cooperative phenomena dominate, until in the “fully correlated” limit, the linked-ethylenic (bond alternating) structure is obtained.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070110
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    Electronic Resource
    Electronic Resource
    Padé approximants to physical properties via inner projections (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 133-134 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070114
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    Electronic Resource
    Electronic Resource
    Masthead (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070201
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  • 29
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    Electronic Resource
    An Ab Initio calculation of the spin dipole-dipole parameters for methylene (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 759-777 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The electron spin dipole-dipole interaction in CH2 has been calculated as a function of bond angle with configuration-interaction wave functions built from contracted gaussianlobe basis functions. The values D = 0.781 cm-1 and E = 0.050 cm-1 were obtained for the spin dipole-dipole contribution to these parameters for the best CI wave function at the equilibrium geometry. The angular dependence of D shows that the assumption of perfect orbital following is not valid. Based on previous estimates of the spin-orbit contribution to D, the total D is estimated to be 0.9 ± 0.1 cm-1 which is higher than the current experimental value 0.76 ± 0.02 cm-1.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070413
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    Electronic Resource
    Electronic Resource
    Masthead (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070501
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    Electronic Resource
    Hydrogen-like relativistic corrections for electric and magnetic hyperfine integralsPresented in part at the British Radio Spectroscopy Group Meeting “Hyperfine Interactions,” Manchester, April 1972, and at the Symposium on Frontiers in the Quantum Theory of Hyperfine Interactions, Helsinki, August 1972. A part of this work (by M. I.) was performed under the auspices of the U.S. Atomic Energy Commission. (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 785-806 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Expressions are derived for the n-dependent, hydrogen-like relativistic corrections to the magnetic dipole and electric quadrupole radial hyperfine integrals of an arbitrary atomic state.Good agreement has been obtained earlier between these corrections and the relativistic Hartree-Fock results for s1/2 states. The agreement remains good for the p1/2 states. For the p3/2 states in heavier atoms the hydrogenic corrections still reproduce the Hartree-Fock trend. For the higher l values the agreement is poor. Numerical tables are given for 1 ≤ Z ≤ 100 for the s1/2, p1/2, and p3/2 magnetic dipole cases and the p3/2 quadrupole case.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070415
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    The site of protonation in amino-substituted pteridines (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 27-34 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: SCF-LCAO-MO-CI calculations made on 2- and 4-amino-, and 2,4-diaminopteridines indicate that the most favorable site where the protonation can take place is N-1.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070105
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    Electronic Resource
    Gauge invariant gaussian orbitals and the ab initio calculation of diamagnetic susceptibility for molecules (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 15-25 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is shown that gauge terms can be introduced into the Gaussian functions used as the basis functions for an ab initio calculation of the energy of a molecule in the presence of a uniform magnetic field so that all the integrals become independent of the origin of the vector potential. The perturbation treatment of the diamagnetic susceptibility is considered in the molecular orbital approximation. The results show that the susceptibility can be calculated using only the unperturbed orbitals and their first-order corrections. All the integrals that arise can be expressed in terms of known functions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070104
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    Electronic Resource
    Integrals of quantum chemical interest in bases of laguerre functions. I. Functions of order 2l+2 (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 285-300 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Formulae are presented for the evaluation of some definite integrals in which the Laguerre orthogonal functions are contained. In some cases mechanical quadratures are to be preferred, and a scheme is presented for generating such a quadrature as it is needed.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070211
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    Electronic Resource
    Bounds for Hartree-Fock perturbation theory (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 345-355 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Upper and lower bounds for the second-order energy in both coupled and uncoupled Hartree-Fock perturbation theories are derived. Using these bounds inequalities are derived for the error in the geometric approximation.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070216
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    A study of the AMO method as applied to the lithium metal. II. The first-order density matrix and the shape of the fermi surface (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 521-536 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Alternant molecular orbitals for the lithium metal are constructed in different ways. The corresponding first-order density matrix is calculated for different shapes of the Fermi surface. Numerical methods to calculate the first-order density matrix are described.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070308
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    CNDO/2 and MINDO/2 energy band structures of some homopolynucleotides (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 547-560 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The all-valence electron band structures of the periodic DNA models polyC, polyT, and polyA have been calculated with the aid of the CNDO/2 and MINDO/2 crystal orbital (CO) method.According to the obtained results the valence and conduction bands are always of π type. The widths of the bands are usually larger in the CNDO case, than those obtained for the same systems in the PPP CO approximation. On the other hand the MINDO results show similar widths as the PPP ones. The forbidden bandwidths are by 3-4 eV larger in the CNDO/2 case, than in the PPP one, while the MINDO/2 CO method has resulted in similar gaps like the PPP calculation.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070310
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    Electronic Resource
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    Product of group-function expansions for correlated wave functions (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 187-193 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A theorem is proved which demonstrates the relationship between a product of group functions describing the correlated motion of a particular group of electrons in an N-electron system and a wave function obtained from the exact wave function which describes the correlation of the same group of electrons. By considering such products of group functions as elements in a variational wave function, an expansion for correlated wave functions is suggested, which emphasizes the correlated motion of groups of electrons in the whole system.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070205
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    Electronic Resource
    Electronic Resource
    One-Electron properties from approximate LCAO-SCF wave functions (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 223-232 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Approximate and ab initio molecular wave functions are obtained using Gaussian expansions of different length for the Slater orbitals. The expectation values of several one-electron operators are obtained and the accuracy of different wave functions discussed.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070208
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    Electronic Resource
    A double perturbation theory for molecular complexes (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 333-344 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Consideration is given to the problem of interactions between molecular systems (magnetic couplings being neglected) by highlighting the fact that the main difficulty of a perturbation theory that takes into account the exchange effects, resides in the differentiated symmetry of the unperturbed state and of the state of interaction (at an overlap other than zero). This difficulty has been overcome by choosing for the Schrödinger equation of the interacting systems a particular representation on the set of unperturbed functions and by reversing the symmetry properties onto the operators. This will lead to a new equation no longer presenting any difficulties for the symmetry interconnection. This equation is used for a double perturbational expansion both in Coulomb and in exchange terms, thus obtaining general perturbation equations. Explicit solutions are provided (up to the second total order) which are briefly discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070215
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    Icosahedral irreducible tensors and their applications (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 383-404 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: After a discussion of different concepts of anisotropy with reference to the icosahedron, the unusual problems surrounding the construction of icosahedral irreducible tensors are discussed. Tables of these tensors are then presented and applied to orbital problems, molecular polarization phenomena and to the construction of projection operators.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070219
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    Convergence of the completely separated bipolar expansion of r12-1Work was performed in the Ames Laboratory of the U.S. Atomic Energy Commission, Contribution No. 3069.Based in part on a thesis submitted by Lydia S. Salmon in partial fulfillment of the requirements for the degree of Doctor of Philosophy, Iowa State University, 1971. (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 411-424 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A proof of the convergence of the double infinite series form of the radial factor in the bipolar expansion of r12-1 is given. It consists of demonstrating the validity of the required term-by-term integrations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070302
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  • 43
    Electronic Resource
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    Representable reference density matrices induced by information theory (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 853-867 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A class of reference full density matrices and their reduced density matrices is presented. These density matrices are designed to be of value as references from which to describe and measure the effects of electron correlation in atoms, molecules, and solids. A given reference full density matrix is constructed to contain the least possible information consistent with having the (recognized) symmetry properties of - and reducing to the 1-matrix of - a given “true” full density matrix (which in a typical application is constructed from a correlated variational wave function). Therefore, the reduced density matrices derived from are representable and depend only upon the 1-matrix of and the (recognized) symmetry properties of for their construction. Furthermore, the property of containing the least possible information consistent with the given constraints makes these reference density matrices ideally suitable as references from which to describe the electron correlation contained in the “true” full density matrix .
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070503
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  • 44
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    Optimization of molecular orbitals: Easy parametrizations of little rotations suitable for functional iteration (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 869-876 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The method of functional iteration applied to orbital optimization is proposed. The main problem, i.e., the most economical parametrization of the rotations of the molecular orbitals, is resolved. First and second derivatives of rotations with respect to the parameters are given. The fact that the orbital space can be decomposed in subspaces such that energy is invariant against transformations of these subspaces into themselves is explicitly taken into consideration.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070504
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  • 45
    Electronic Resource
    Electronic Resource
    Ab initio valence bond calculations. I. Methylene (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 893-903 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An ab initio valence bond (VB) method for calculating energies and wave functions for simple electronic systems is described and the results of its application to methylene are given together with extensive comparisons with previous theoretical results.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070506
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  • 46
    Electronic Resource
    Electronic Resource
    Gaussian orbitals optimized for lower bounds of hydrogenic atoms (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 951-958 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Various optimization criteria are compared for the hydrogen atom to find orbitals which improve lower bounds computed from the Weinstein, Temple, and Stevenson-Crawford formulas. Minimization of squared energy deviation, “variance,” is recommended because the resulting lower bound orbitals give excellent lower bounds, converge to the exact wave function, are relatively easy to optimize, and are insensitive to the estimated energy eigenvalue. New linear combinations of Gaussian orbitals which minimize the variance are presented for the 1s, 2s, 2p, 3s, 3p, and 3d orbitals. These orbitals are compared with previous linear combinations with regard to their expectation values and local properties.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070510
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  • 47
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    Electronic Resource
    Interactions between molecules in the neighborhood of a long linear molecule (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 991-998 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The third-order interaction between two nonpolar molecules due to the instantaneous induced dipole effect of an infinitely long linear molecule is assessed following arguments similar to earlier research on three-body effects. It is found that an attractive force favors small polar angles in approach to the linear molecule; such behavior could be of interest to processes such as those involved in replication of DNA.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070514
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  • 48
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    A convenient method for evaluating two center integralsWork supported by the Naval Ordnance Systems Command, U.S. Department of the Navy, under Contract No. N00017-72-C-4401. (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 131-132 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070113
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  • 49
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    Electronic Resource
    Le champ autocoherent non hermitien (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 139-153 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A theoretical study of the spin-optimized self-consistent field methods is given in a second quantization formalism using the occupation-branching number representation and a biorthogonal basis treatment given by Moshinsky and Seligman. A diagrammatic presentation can then be introduced. Further investigation will be thus facilitated.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070202
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  • 50
    Electronic Resource
    Electronic Resource
    An application of Green's functions to the study of the vibration-translation coupling of trapped oscillators in a linear chain (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 195-213 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Green functions and Kubo linear-response theory are used to calculate the absorption coefficient of a collection of diatomic molecules embedded in a one-dimensional lattice. The effect of the environment is restricted to the coupling between the molecular internal vibration and lattice vibrations. For the molecular oscillators, both harmonic and anharmonic models are considered. The absorption line shape is expressed in closed form whether the molecular frequency falls outside or within the allowed phonon frequency range. In both cases a frequency shift is found. In the anharmonic case there is a broadening of the absorption lines. Expressions for the shift and line width are given.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070206
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  • 51
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    Modified Gaussian functions and their use in quantum chemistry. I. Integrals (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 623-634 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A modified Gaussian function g(u, v, w, a, R) = const s(a, R) is considered where l = u + v + w, s (a, R) is a 1s-type Gaussian function centered at R, a is the coefficient in the exponent of the 1 s Gaussian function and X, Y, Z are components of R. General formulae are derived for overlap integrals, kinetic energy integrals, nuclear attraction integrals, and electron repulsion integrals, valid for any l. The formulae are much simpler than those derived by Huzinaga for Cartesian Gaussian functions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070315
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  • 52
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    Electronic Resource
    A nearly free electron model for the dihydrides of the Alkaline-Earth metals (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 667-674 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A simple, “nearly free electron” model for the dihydrides of Be, Mg, Ca, Sr and Ba is investigated. To zeroth order the valence electrons are assumed to form a free gas. Effects of band structure are included in second-order pseudopotential perturbation theory. The stability of three probable crystal structures is investigated, and lattice parameters are calculated for two different choices of the pseudopotential.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070404
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    Computations on Heisenberg Spin ModelsSupported by the National Science Foundation, Washington, D.C. and the Robert A. Welch Foundation, Houston, Texas (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 647-665 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A computational approach for general Heisenberg spin Hamiltonians for a finite number of interacting doublet species is described. Maximum use of permutation and point group symmetry is incorporated in factorizing the secular equation. Associated problems in the computation of symmetric group characters, related frequencies, and selection of linearly independent kets from a large linearly dependent set are also solved.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070403
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    An Ab Initio study of the permanganate ionThis research was supported in part by the National Science Foundation under Grant No. GP-10331. (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 725-737 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An ab initio self-consistent computation has been performed on the permanganate ion (MnO4-) in a large basis set of contracted gaussian functions. The ground state description as well as those of the first two excited states are discussed and compared with those obtained experimentally from photoelectron spectroscopy, ESCA, optical spectroscopy and magnetic circular dichroism.
    Additional Material: 11 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070410
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    Obituary (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. i 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070102
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  • 56
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    Exact calculation of exchange polarization energy for H2+ ion (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 63-73 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The exchange polarization energy and higher-order exchange corrections arising in the second order of the Murrell-Shaw and Musher-Amos (MS-MA) theory are evaluated analytically for the hydrogen molecule ion. At large internuclear distances the second-order exchange energy predicted by MS-MA theory behaves like \documentclass{article}\pagestyle{empty}\begin{document}$- \frac{1}{{18}}Re^{ - R}$\end{document}. It represents only 80% of the difference between the exact result of Holstein and the asymptotic value of the first-order exchange energy. The same result holds for the case of Hirschfelder-van der Avoird (HAV) and Hirschfelder-Silbey (HS) theories.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070108
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  • 57
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    Über die Topologie und Orbitalstruktur Symmetrischer Moleküle (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 127-130 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070112
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    Decoupled Hartree-Fock methods. II. Calculation of the potential curves of diatomic molecules (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 569-581 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Applying an extended form of the Mulliken approximation and a monopole approximation for the Coulomb integrals the Hartree-Fock nonorthogonal energy expression is decoupled. Thus, the total energy splits into a sum of one-electron increments. The increments are minimized directly with respect to the linear coefficients and orbital exponents. Further, the ZDO approximation is used in the decoupled energy expression to avoid difficulties arising in connection with the evaluation of multicenter integrals. “Rigid core” calculations were carried out for the valence electrons of first-row diatomics. In case of nonpolar molecules good results are obtained for equilibrium distances and force constants. The method fails for molecules with atoms having very different nuclear charges.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070312
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    Properties of pyridine and pyrazine from ab initio molecular orbital wave functionsPresented at the Winter Symposium on Quantum Theory, Sanibel, Florida, January, 1971. (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 609-622 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Various molecular properties have been calculated for pyridine and pyrazine from Gaussian lobe ab initio SCF molecular wave functions. Values are compared with available experimental data. In general, agreement is satisfactory with the exception of the rather sensitive asymmetry parameter of the quadrupole coupling tensor. The distributions of total electronic charge, and of selected molecular orbitals have been displayed as plots of the charge density contours in two dimensions.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070314
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    Application of Local Energy Method to the Estimation of the Correlation in Geminals (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 641-646 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: For an estimation of the pair correlation the interelectronic distance r12 in geminal ψk(12) is introduced. The calculations are carried out by the local energy method [1, 2]. The influence of other electrons are taken into consideration with the help of the one- and two-electron integrals depending upon r1 and r2 as parameters. If the strong orthogonality condition is satisfied all two-electron integrals and most of the one-electron integrals vanish. All atomic orbitals are expressed in terms of Gaussian functions. A trial calculation is made for the beryllium atom.POUR tenir compte de la corrélation, on introduit la distance interélectronique r12 dans la géminale ψk(12). Le calcul est réalisé par une méthode des énergies locales [1, 2]. L'influence des autres électrons est décrite par des intégrales à un et deux electrons, dépendantes de r1 et r2 comme paramètres. Dans les conditions de l'orthogonalité forte, toutes les intégrales à un électron et la plupart des intégrales à deux électrons disparaissent. Pour simplifier l'algorithme du problème, toutes les orbitales sont exprimées par les fonctions de Gauss. Le calcul est réalisé sur le modèle de l'atome Be.Für Berechnung der Korrelation wird der Interelektronenabstand r12 in Geminal ψk(12) eingeführt. Die Berechnung wird mit der Lokalenenergiemethode durchgeführt [1, 2]. Die Einwirkung der anderen Elektronen wird durch 1- und 2-Elektronenintegrale berücksichtigt, die von Parametern r1 und r2 abhängen. Bei Erfüllung der starken Orthogonalitätsbedingung verschwinden alle 2-Elektronen- und die Mehrzahl der 1-Elektronenintegrale. Alle Orbitale werden durch Gaussfunktionen ausgedrückt. Eine Berechnung für das Atom Be wird durchgeführt.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070402
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    On the accuracy of the many-points local proceduresThis work has been supported in part by the Italian C.N.R. (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 675-686 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: As until now proposed in the literature, in the local energy calculations we can distinguish “few-points” procedures, in which the number M of configurational points is strictly related to the number N of trial functions used, and statistical “many-points” procedures, in which the number M of points can be arbitrarily increased. In this paper we demonstrate that the energy errors resulting from a “many-points” calculation M points/N functions (M 〉 N) can be connected in a simple way with the errors of the (MN) partial calculations N points/N functions.This suggests a possible approach for the problem of the choice of the configurational points to be introduced in the calculation, and leads to a simple interpretation of the numerical meaning of the error associated with the ordinary Ritz energy. Numerical examples on the hydrogen atom are reported.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070405
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    Direct determination of pseudonatural orbitals (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 717-723 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is shown how to obtain pseudonatural orbitals directly from the equations of motion. A sample calculation on the ground state of the Be atom is given.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070409
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    Effect of many-body interactions on the stability of rare-gas halides (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 155-171 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Exchange perturbation theory of the Rayleigh-Schrödinger type is applied, in first and second orders, to the problem of bonding in rare-gas halides. The basic model is that of a four-electron, three-center system with one effective electron replacing the unpaired electrons of a halogen atom, and two spin-paired electrons representing the closed shells of the rare-gas atom. On the basis of exchange perturbation theory, the model verifies a direct parallelism between bonding in rare-gas compounds and the phenomenon of super-exchange in ionic solids with paramagnetic cations. It is found that the observed stability and specific geometric configuration of the xenon and krypton fluorides are readily reproduced by the model. In addition, the model explains why other dihalides cannot exist. The two principal components of the interaction energy are found to be indirect exchange between halogen atoms via the rare-gas atoms (attractive in the stable configurations) and, in compounds with coordination higher than two, simultaneous interactions between three halogen atoms (always repulsive). The observed approximate constancy of the binding energy per bond in xenon fluorides with increasing coordination is accounted for.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070203
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    Slater orbital molecular integrals with numerical fourier transform methods.Supported in part by the National Science Foundation (Grant GP-31373X). Also supported by the Air Force Office of Scientific Research, Office of Aerospace Research, USAF, under Grant No. AFOSR-71-1992. The United States Government is authorized to reproduce and distribute reprints for governmental purposes notwithstanding any copyright notation hereon. I. (coplanar) multicenter exchange integrals over 1s orbitals (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 233-251 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Slater orbital r12-1 integrals are calculated with a numerical Fourier-transform method based on a formulation first given by Bonham, Peacher and Cox. Spherical wave expansions are introduced that decouple the Feynman integrations for the charge distribution Fourier transforms. The Feynman integrals are evaluated semianalytically, and their properties are analyzed in detail. The final computational step involves a numerical integration over charge distribution quantities. Results for (coplanar) multicenter exchange integrals over 1s orbitals are given. As long as the charge distributions are overlapping considerably, the method gives good results, even when these distributions are highly asymmetric. The method as presently implemented fails when highly disconnected charge distributions are involved.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070209
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    Sequence-adapted molecular tensors: Algebraic methods and application to crystal field theorySupported by the Robert A. Welch Foundation, Houston, Texas. (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 253-284 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Tensorial sets adapted to sequences of finite subgroups are applied to the crystal field problem, and a general method for generating sequence-adapted molecular tensors using finite group algebra is formulated. All subgroup sequences of the abstract finite group G(24), isomorphic to the octahedral, O, tetrahedral, Td, and symmetric, S(4), groups are tabulated with explicit isomorphisms provided. The sequences fall into eight equivalence classes. A catalog of irreducible representations of G(24) adapted to a member of each of the eight sequence classes is given together with the transformations which generate representations adapted to all other sequences. With this data it is possible to systematically generate tensorial sets adapted to any sequence of a realization of G(24). Unitary transformations which adapt conventional forms of first- and second-rank irreducible tensorial sets of the rotation group to the eight sequences of the octahedral group are provided. Forms suitable for use with magnetic fields are included. The problem of a d1 ion in a trigonal crystal field is treated with sequence-adapted molecular tensors, and the utility of different sequences for descent in symmetry is discussed.
    Additional Material: 13 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070210
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  • 66
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    Spin-free quantum chemistry. XII. Coarse structure magnetic theorySupported by the National Science Foundation, Washington, D.C., and the Robert A. Welch Foundation, Houston, Texas. (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 1051-1061 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The coarse structure magnetic theory presented here is a reformulation of conventional magnetic theory which emphasizes the spin-free (i.e., the coulombic) nature of the electron-electron interaction. We show that the magnetic properties of a system for which fine and hyperfine structure can be neglected depend only on the energy spectrum of a spin-free Hamiltonian. As an example, we treat the Heisenberg linear chain.
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560070603
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  • 67
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    Spin-free quantum chemistry. XIV. The infinite interaction range model for ferromagnetism (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 1077-1090 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The infinite interaction range model (IIRM) for ferromagnetic systems is presented in its spin-free formulation. In this formulation the states are labelled by partitions which provide a natural variable for thermodynamic computation. We have extended the calculations of Kittel and Shore by computing to a practical thermodynamic limit (N ∼ 100,000). The heat capacity, magnetic susceptibility and the magnetization of the first two functions exhibit a critical temperature while the magnetization is zero at zero field for all temperatures. Spontaneous magnetization is obtained by linear extrapolation from high field or equivalently by a polarized partition function. Relationships are explored among IIRM, the Heisenberg model and the mean field model. Application to IIRM of the Yang-Lee condition for a phase transition yields a critical temperature identical to that obtained by the direct calculation.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070605
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  • 68
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    Ab initio Hartree-Fock calculations of electronic wave functions for the c 3πu state of H2 (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 1175-1182 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Theoretical electronic wave functions, potential curves, and expectation values of some one-electron properties are given for the c3IIu state of the hydrogen molecule. The calculations are carried out by the matrix Hartree-Fock method and use a 2-center basis of Slater-type orbitals. A total energy of -0.7292 a.u. is obtained in the best calculation. Our potential curve is reasonably consistent with that calculated by Browne, but we have examined the region of small internuclear distances (those at and below Re for the ground state) more extensively than any previous calculation. At R ≦ 1.6 a.u. our calculated potential curve is in excellent agreement with experiment.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070612
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  • 69
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    Matrix elements of general configuration of nonorthogonalized orbitals in state with definite spin (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 1203-1220 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The expressions for matrix elements of spin-independent operators F and G with the use of Young operators are obtained in the case of arbitrary nonorthogonalized orbital configuration, including both singly and doubly filled orbitals and corresponding to the definite value of total spin. The formulas obtained do not require a preliminary construction of linear combinations of determinants and turn into known Löwdin formulas in the particular case of fully antisymmetric spatial states.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070615
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  • 70
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    Announcements (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 1227-1228 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070618
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  • 71
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    Announcements (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 637-637 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070317
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  • 72
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    A “Level-Shifting” method for converging closed shell Hartree-Fock wave functions (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 699-705 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A discussion of Hartree damping in closed-shell Hartree-Fock theory is given indicating when the method might force convergence of intrinsically divergent cases. An alternative, but closely related principle, “level shifting” is described, and the advantages of the latter procedure discussed.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070407
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  • 73
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    Half-Projected and Projected Hartree-Fock Calculations for Singlet Ground States. i. four-Electron Atomic Systems (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 687-698 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The half-projected Hartree-Fock function (HPHF) for singlet states is defined as a linear combination of two Slater determinants, which contains only spin eigenfunctions with even quantum number. Using a self-consistent procedure based on the generalized Brillouin's theorem, the RHF, HPHF and PHF functions are deduced for the ground states of the Li-, Be, B+, and C2+ systems, in a limited basis set. It is found that the HPHF function yields better energy values than the RHF function, very close to that of the PHF one. The HPHF scheme seems thus to be useful as a substitute for the PHF model, specially in the case of large electronic systems in which the latter method becomes unmanageable.
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/qua.560070406
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  • 74
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    Group theoretical methods for determining permitted terms of the electronic states of complexes in crystals. III. The use of plethysm for classification of the permitted terms of impurity complexes in crystal (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 739-743 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A procedure for the use of the plethysm operation for classification of the permitted electronic terms of impurity complexes in a crystal is presented. The cases of polyatomic symmetrical complexes are discussed as examples.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070411
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  • 75
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    Masthead (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070101
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  • 76
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    A note on Löwdin orthogonalization and the square root of a positive self-adjoint matrix (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 561-568 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A quadratically convergent process using a continued fraction method for finding the square root of the overlap matrix used in Löwdin orthogonalization is presented. The continued fraction method is compared to several other methods for finding the square root of a matrix. The method is found to be more efficient than the other methods when high accuracy is desired.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070311
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  • 77
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    Errata (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 635-636 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070316
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  • 78
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    Masthead (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070401
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  • 79
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    Core model calculation of the electric field gradient: Projection operator formalism with application to NH3 (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 707-715 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A core model approach to the calculation of deuteron quadrupole coupling constants is investigated using NH3 as an example. First the deuteron quadrupole coupling constant is calculated from a CNDO wave function. This result is subsequently improved by recomputing the N - D bond orbital by means of a variational calculation using the CNDO function to construct a core potential for the bond Hamiltonian. In order to simplify integrations a single-center basis is chosen to represent the variational wave function. A projection operator formalism is used as a computational scheme to maintain orthogonality of the bond orbital to core orbitals. Excellent agreement with experiment is obtained. The procedure is applicable to more complicated molecules.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070408
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  • 80
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    Time-dependent variational principle (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 779-783 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The time-dependent variational principle due to Frenkel is derived from Hamilton's principle using a suitable general expression for the variational wave function. The connections with a recent comment of P. O. Löwdin and P. K. Mukherjee on the same subject are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070414
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  • 81
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    Application of the configuration-interaction method and the random phase approximation to the Ab Initio calculation of electronic excitation energies of H2o (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 807-817 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: By performing calculations on H2 O similar to the calculations of Dunning and McKoy on C2H4 and HCHO [1a], it is shown that the singlet excited states of the water molecule cannot be adequately represented by an ab initio calculation (no semiempirical elements) using a valence-like basis set (either minimum basis or double zeta) of Slater-type orbitals. The triplets which are the lowest states of their symmetry appear to be described more accurately than the other states, and the lowest four triplet excitation energies are calculated to be 8.1, 8.4, 9.5, and 10.3 eV. The implications for the applicability of simple molecular orbital theory of the type commonly applied are discussed.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070416
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  • 82
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    Partitioning schemes for the 2-matrix and the pair densityWork supported in part by the Air Force Office of Scientific Research, Office of Aerospace Research, U.S. Air Force, under Grants 68-1544 and 69-1655. (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 837-852 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Several schemes are discussed for partitioning the second-order reduced density matrix Γ into two parts, Γ0 and Γ′.The Γ0s are based on the independent particle model and the Γ′s are corrections due to electron correlation. The difficulties of choosing a Γ0 that will serve as a suitable reference point for studying electron correlation are discussed.In order to compare alternative partitioning schemes, an atomic wave function for the 1S ground state of the Be atom in the configuration-interaction approximation was selected. A fifty-two configuration wave function was computed and contour graphs were made of the total pair density Γ(1 2) and of the “correlation pair density” Γ′(1 2) for several choices of the reference Γ0.
    Additional Material: 14 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070502
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  • 83
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    Symmetry eigenfunctions suitable for many-electron theories and calculations. I. Mainly atoms (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 927-944 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An interpretation of degenerate symmetry spaces associated with a given atomic or molecular configuration is presented, and the theory necessary for atomic applications is discussed in detail. Löwdin's symmetric projection operator for spin and orbital angular momentum is applied on a well-defined sequence of Slater determinants. In this way a degenerate LS space is divided into orthogonal invariant subspaces which can be classified according to internal couplings of angular momentum. A procedure is found which permits expression of each of these LS eigenfunctions as the smallest possible number of successively orthogonalized projected Slater determinants. In particular, minimum size Hartree-Fock interacting spaces (important in rapidly convergent correlation energy calculations) are obtained in their most compact form. An optimum partition of degenerate spaces of three and four excited (atomic or molecular) configurations is obtained in general. Interpretations, simplifications, and systematizations in atomic configuration interaction calculations are discussed in light of present results.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070508
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  • 84
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    Effect of the exchange integral K2s2p on the 2p-orbitals of the 1P and 3P states of the beryllium isoelectronic sequence arising from the configuration (1s)2(2s)(2p) (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 971-984 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The 1P and 3P states arising from the configuration (1s)2(2s)(2p) of the Be isoelectronic sequence are investigated. In the single configuration approximation, the energies of the two states are expressed as E0 + K2s2p and E0 - K2s2p, respectively. K2s2p is the exchange integral between the 2s and 2p electrons and E0 is the energy of a model in which K2s2p is deleted. First we calculate the 2s- and 2p-orbitals in this model. Second, by taking account of K2s2p in this model, effects of this term on the 2p-orbitals in the 1,3P states are investigated. In this manner, an explanation is given for the following facts which are obtained from a minimal Slater-type orbital set; (1) for Be and B+, the 2p-orbital of the 1P state is broader than that of the 3P state; (2) for C2+, the extension of the 2p-orbital in the two states is almost the same; (3) for O4+ and Ne6+, in contrast to Be and B+, the 2p-orbital of the 1P state is tighter than that of the 3P state.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070512
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  • 85
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    A configuration interaction study of the spin dipole-dipole parameters for formaldehyde and methylene (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 999-1019 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The electron spin dipole-dipole contribution to the zero field splitting has been evaluated for the 3A2 (n → π*) and 3A1 (π → π*) states of formaldehyde using a CI wave function constructed from contracted Gaussian-lobe functions. The values D = 0.539 cm-1 and E = 0.031 cm-1 were obtained for the 3A2(n → π*) state and D = -0.588 cm-1 and E = 0.058 cm-1 were obtained for the 3A1 (π → π*) state using the CI wave function constructed from SCF orbitals of the respective parent configurations. An analysis of the effect of CI on the parameters is given for the 3A2 (n n → π*) state of formaldehyde and the 3B1 ground state of methylene. Numerical results are given which show that internally consistent self-consistent field orbitals (ICSCF) are superior to canonical SCF orbitals as a starting point for a CI calculation. Our CI wave function for the 1A1 ground state gave an energy of -114.13658 hartrees which is significantly lower than any previously reported energy calculation. This wave function gives a dipole moment of 2.22 Debye (C+O-) in good agreement with the experimental value of 2.33 ± 0.02 Debye.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070515
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  • 86
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    Errata (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 1039-1043 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070520
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  • 87
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    Spin-free quantum chemistry. XIII. Spin wavesSupported by the National Science Foundation, Washington, D.C., and the Robert A. Welch Foundation, Houston, Texas. (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 1063-1075 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We have obtained the Bloch spin wave dispersion formula using the methods of spin-free quantum chemistry. The spin-free eigenvectors are waves in spin-free space. This development makes the point that Bloch spin waves are dynamically spin-free. The neutron diffraction transition moment for spin waves is calculated employing the antisymmetrized projections of vector products of spin-free eigenkets and spin kets and is found to be agreement with results of Moorhouse.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070604
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  • 88
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    Importance sampling in local energy calculations on H2Research performed under the auspices of the U.S. Atomic Energy Commission. (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 1099-1116 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The importance sampling method of point selection has been used in the local energy framework to obtain least-squares solutions of the Schrödinger equation for a variety of H2 functions. It is shown that good results are obtainable with relatively small samples, and that the method is rather insensitive within broad limits to the nature of the weighting function employed. Expectation values for a number of operators besides the energy are examined. The energy variances are likewise scrutinized and attempts are made to rationalize their behavior in terms of how and to what extent sample points are chosen.
    Additional Material: 7 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070607
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  • 89
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    Determination of one-centre core integrals from the average energies of atomic configurations (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 35-49 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: One-center core integrals for valence orbitals are determined from the experimental average energies of neutral atomic configurations from Li through Zn. These values are compared with those estimated from CNDO/1, “INDO/1”, CNDO/2, “INDO/2” and with theoretical values calculated from a pseudo-potential method. The agreement is good between values obtained from neutral atoms and from the psuedo-potential calculation except for the 3d orbitals of the transition elements where the theoretically calculated integrals over single ξ functions are not realistic. These two methods reproduce both term and average configuration energies for the first two rows of atoms; the semiempirical method reliably reproduces them for the third row. The CNDO/1 and INDO/1 methods underestimate atomic energies, while the CNDO/2 and INDO/2 procedures fail rather poorly.The propriety of using core integrals estimated semiempirically in molecular orbital calculations is discussed.
    Additional Material: 10 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070106
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  • 90
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    Theorie des Orbitals Moleculaires: Recherche d'une Base STO Homogene pour les Atomes Alcalins et Leur Serie Isoelectronique (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 109-125 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method of direct treatment of valence electrons is proposed for the various 2S, 2P,2D, 2F states of the lithium, sodium, and potassium atoms and the corresponding isoelectronic ions. The function describing the outer electron, which is orthogonal to the wave functions of the electrons in the core, is given as a linear combination of generalized Laguerre functions, with effective charges Q = 1, 2 … equal to the charges of the core.A simpler analytical STO function, with non-integer principal quantum number n is then proposed.
    Additional Material: 11 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070111
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  • 91
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    Announcement (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 135-135 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070115
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  • 92
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    Equation for the screened potential (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 173-186 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The equation for the screened potential in the RPA has been derived by using the method of functional differentiation of Martin and Schwinger. The contribution of the “oyster” diagram has been contained in this equation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070204
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  • 93
    Electronic Resource
    Electronic Resource
    Masthead (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070301
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  • 94
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    A study of the AMO method as applied to the lithium metal. I. Review, results, and discussion (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 501-520 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The total electronic energy per atom in the lithium metal has been calculated for three different Fermi surfaces as a function of the internuclear distance. In each case the optimized AMO energy as well as the total energy corresponding to doubly filled molecular orbitals (MO) has been calculated. For densities around the equilibrium density the spherical Fermi surface yields the lowest energy whereas a cubic Fermi surface is preferred for low densities. For densities around the equilibrium there is no band splitting: the AMO energy coincides with the MO energy. The computations have been carried out within an LCAO approximation with overlap and multicenter-integrals calculated accurately.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070307
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  • 95
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    Electronic Resource
    Multipole structure of exchange polarization energy for H2+ IonThis work was supported by the Polish Academy of Sciences within the project 06.1.1. (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 745-757 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The exchange polarization energy for the H2+ ion is expressed as an infinite sum of its angular components. At large internuclear distances R, a particular l-component, referred to as induced 2l-pole exchange energy, behaves asymptotically like \documentclass{article}\pagestyle{empty}\begin{document}$$- \frac{4}{{\left({l + 1} \right)\left({l + 2} \right)\left({l + 3} \right)\left({l + 4} \right)}}Re^{ - R}$$\end{document}For larger R this suggests a rather slow l-4 rate of convergence of the series. However, as contrasted to the analogous expansion for the induction energy the convergence speeds up considerably with decreasing internuclear separation.It is also shown that at sufficiently large R a given induced 2l-pole exchange energy can be computed with a high accuracy using a polarization function obtained with neglect of charge overlap effects. Near the bottom of the van der Waals minimum over 99% of the exchange polarization energy can be produced using this simplified form of the polarization function.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070412
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  • 96
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    Electronic Resource
    Molecular orbital studies on small molecules using H2+-type elliptical basis orbitals. Application to H2+, H2, He2++ and H3+Work supported in part by the National Research Council (Canada). (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 819-834 
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: H2+-type elliptical orbitals are defined in Section 1. These orbitals, which in elliptical coordinates involve a factor (1 + ξ)σ, are employed in variational calculations on the ground states of H2+ and H2 (Sections 2 and 3). Various choices of σ are explored for H2+, while two choices are used for H2 : the “boundary condition” (Equation 6) and the “cusp condition” (Equation 9) values. Variational energies are calculated and compared to the results of similar calculations. Section 3 concludes by employing the H2+-type orbitals in LCETO-MO-SCF calculations on the ground states of H2 and He2++. For both molecules a four-function basis set with two (nonlinear) variational parameters yields more than 99% of the Hartree-Fock limit. Section 4 deals with LCETO-MO-SCF calculations on triangular H3+. Three four-function basis sets are used, and the best energy is -1.2306 a.u., which is in reasonable agreement with the Hartree-Fock limit, -1.2999 a.u. Our best basis set is a four-term two-center expansion of the wave function with only one nonlinear variational parameter. Section 5 concludes the paper with a summary of the methods used to evaluate the integrals which arise in SCF calculations in the H2+-type elliptical orbital basis.
    Additional Material: 7 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070417
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  • 97
    Electronic Resource
    Electronic Resource
    Long-range dispersion interactions involving excited atoms; The H(1s)-H(2s) interaction (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 877-892 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The dispersion interaction between two nonoverlapping atoms (or molecules) is expressed in terms of single-atom “polarizabilities.” The formulation is valid even if one atom (or both) is in an excited state. To illustrate the procedure, the dispersion interaction between a 1s and a 2s hydrogen atom is computed accurately through order R-10 (R = internuclear separation).
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070505
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  • 98
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    Electronic Resource
    Détermination des Orbitales Moléculaires par Minimisation Directe de L'Energie de L'Etat Fondamental et des Etats Excités des MoléculesCe travail a fait l'objet d'une communication orale préliminaire au IV Colloque des Chimistes Théoriciens d'expression latine, Cortona (Italie), Septembre 1972. (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 945-950 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Un procédé de minimisation directe de l'énergie d'une molécule par rapport aux coefficients des orbitales atomiques des fonctions moléculaires est utilisé en vue de déterminer les fonctions de l'état fondamental et des états excités. L'orthogonalité entre les divers états est obtenue par des conditions moins restrictives que celles de Roothaan, si bien que l'énergie obtenue pour la première transition électronique est abaissée: de 0,1 à 0,2 eV pour les transitions π → π* des polyènes.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070509
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  • 99
    Electronic Resource
    Electronic Resource
    Conjugated molecules in strong magnetic fields (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 985-989 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The spin rearrangement of π-electrons in the ground state of a conjugated molecule in a strong magnetic field H is discussed. The spin S of the molecule increases as the field H increases (intramolecular paramagnetism). The dependence S(H) for linear and cyclic conjugated molecules in the free-electron model and in the Hückel-London approximation is derived. For the cyclic molecules the diamagnetic effects are taken into account.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070513
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  • 100
    Electronic Resource
    Electronic Resource
    Some remarks on Linderberg's relation (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 1029-1031 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070517
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