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  • 1
    Digitale Medien
    Digitale Medien
    Momentum space properties of various orbital basis sets used in quantum chemical calculations (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 419-429 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Momentum expectation values (pk), values of the momentum density P(p) at selected points, and coefficients in the MacLaurin and asymptotic expansions of P(p) are used to test the quality of various orbital basis sets previously used for the atomic helium Hartree-Fock problem. The wellknown position-space defects of Gaussian-type orbital expansions are shown to have their momentum-space counterparts. Expansions of even-tempered Slater-type orbitals are found to be rather accurate. The exponentially damped rational function is found to be the outstanding two-parameter unconventional orbital.
    Zusätzliches Material: 12 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560210207
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  • 2
    Digitale Medien
    Digitale Medien
    Calculating atomic and molecular properties using Variational Monte Carlo methods (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 44 (1992), S. 213-227 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: We compute a number of properties for the 11S, 21S, and 23S states of helium as well as the ground states of H2 and H3+ using Variational Monte Carlo. These are in good agreement with previous calculations (where available). Electric-response constants for the ground states of helium, H2 and H3+ are computed as derivatives of the total energy. The method used to calculate these quantities is discussed in detail. © 1992 John Wiley & Sons, Inc.
    Zusätzliches Material: 7 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560440819
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