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  • 1985-1989  (3)
  • 1
    Electronic Resource
    Electronic Resource
    The breakdown of Hund's rule in systems of fourfold symmetry (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 4018-4024 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The lowest energies of molecular systems with fourfold symmetry can violate Hund's multiplicity rule. We derive relationships between two electron integrals that in favorable cases allow one to predict when this will happen. These relationships result in a fairly simple inequality as a criterion. The systematics of the phenomenon are illustrated with a series of calculations on model systems consisting of hydrogen atoms. These are rings of three, four, five, six, seven, and eight members as well as octahedral and square planar arrangements. These show how the results and simple ideas of molecular orbital theory can be qualitatively modified when various levels of configuration interaction are allowed in the theoretical discription.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.451911
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    A variation-perturbation method for atomic and molecular interactions. I. Theory (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 83 (1985), S. 2316-2322 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have developed a variation-perturbation procedure for calculating intermolecular forces. It is based on the valence bond method of constructing wave functions and involves a number of interlocking techniques and approximations that are justified by the small size of the interaction potential relative to the total energy. In this article we give an outline of the theory of our technique. We have used this procedure to determine the potential between a Ne atom and a rigid HF molecule. The results of this calculation are given in the next article.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.449851
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    A variation-perturbation method for atomic and molecular interactions. II. The interaction potential and van der Waals molecule for Ne–HF (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 83 (1985), S. 2323-2327 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A recently developed variation-perturbation theory for calculating intermolecular forces has been applied to the Ne–HF system for fixed H–F distances. The maximum well depth is 0.49 kJ/mol (41 cm−1) for a linear configuration with the H between the Ne and F and the Ne–H distance approximately 5.5 bohr. A secondary minimum of depth 0.24 kJ/mol (20 cm−1) was found for the other linear configuration at a Ne–F distance of about 7.0 bohr. A saddle point, about 0.20 kJ/mol (17 cm−1) deep, for the T-shaped configuration is present also at about 7.0 bohr. The potential has been used to calculate some of the bound state internal energies of the Ne–HF van der Waals molecule. The dissociation energy is 15 cm−1 from the lowest state.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.449324
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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