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  • 1980-1984  (3)
  • Atomic, Molecular and Optical Physics  (3)
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Material
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Year
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  • 1
    Electronic Resource
    Electronic Resource
    Why is there a molecular relativistic effect? (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984), S. 489-495 
    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 almost exclusive association of the molecular geometry dependence of the relativistic correction with the valence orbital contribution to the mass-velocity and Darwin terms is investigated using SCF and MCSCF wavefunctions. The requirement of orthogonality of the valence orbitals to the core orbitals is confirmed to be the mechanism responsible for the increase in (the absolute value of) relativistic energy upon decrease of the internuclear distance. Certain “fingerprint”-type features of the valence relativistic correction, revealing the identity of the particular core orbital giving rise to it, are identified.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560260407
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    Shellwise virial scaling: Approximation for atomic hole states (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 1049-1055 
    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 partitioning of the kinetic and potential energies of atoms within the SCF framework into shell components is proposed. It is demonstrated that this partitioning nearly satisfies a shellwise viral theorem for SCF wave functions. This property is used in order to generate approximate relaxed wave functions for atomic hole states by scaling each shell of the frozen description of the hole in terms of the neutral-atom ground-state orbitals. Very good estimates of ΔSCF relaxation energies and reasonable estimates of the overlap integrals between the frozen and relaxed hole wave functions are obtained.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560180412
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    Mapping between local potentials and ground state densities (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 293-300 
    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: The mapping between the local one-body potential and the ground state density is discussed. The role of degenerate ground states, which form a set of measure zero in potential space, is shown to be amplified by the unitary transformation between degenerate densities, forming a space filling set in density space. A numerical experiment demonstrating these features is carried out. No indication of non-V representable densities is encountered.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190210
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
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