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Calculating atomic and molecular properties using Variational Monte Carlo methods (1992)

Alexander, S. A. ; Coldwell, R. L. ; Aissing, Gerrard ; [et al.]

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 44 (1992), S. 213-227

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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 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.

Additional Material: 7 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560440819

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