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One-Parameter double-zeta atomic functions for the hartree-fock energies of helium isoelectronic sequence (1985)

László, I.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 27 (1985), S. 559-565

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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 double-zeta atomic functions are characterized by the nuclear charge z of the two-electron atomic system. The Hartree-Fock total energies and the corresponding orbital energies are calculated using various atomic wave functions for the helium isoelectronic sequence. The expectation values rn of various wave functions are also examined. It is found that the accuracy of our one-parameter double-zeta functions corresponds to the accuracy of the usual five-parameter double-zeta functions.

Additional Material: 1 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560270505

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