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  • 1980-1984  (1)
  • Computational Chemistry and Molecular Modeling  (1)
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    Electronic Resource
    Electronic Resource
    Pairwise correlated generalized valence bond model of electronic structure. VII. The b 3∑u+ state of H2 (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 975-982 
    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 modification of the overlap approximation for triplet pair correlation energies is presented. The modification allows the use of either the canonical absolute overlap or the minimum absolute overlap. When applied to the b 3∑u+ state of H2, this approximation reproduces the observed correlation energy to within 0.0002 hartree (or ±3%) for all internuclear distances from 1.3 bohr to infinity.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560170512
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