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Modified bielectronic potential method for correlation energy (1979)

Ruelle, Jean-Louis

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 15 (1979), S. 293-309

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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: Löwdin's correlation potential formalism has been used to define a modified bielectronic potential, allowing one to calculate the exact electronic energy, given the Hartree-Fock wave function. This modified potential is in principle peculiar to each electronic system, and is defined by a correlation factor depending on the interelectronic distance r2. The explicit calculation of the correlation factor has been performed for some two-electron atoms, in the 11S and 23S states, and for the beryllium atom. Examination of the results so obtained leads us to conclude in favor of the nonexistence of a universal modified bielectronic potential.

Zusätzliches Material: 9 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560150305

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