The generalized separated electron pair model. III. An application to three localization schemes for CO

M. A. Robb, I. Csizmadia

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4 Citations (Scopus)

Abstract

The separated electron pair (SEP) model (strongly orthogonal geminals) and methods for its systematic extension have been applied to three different localization schemes for CO. The optimum SEP wave function is obtained for the particular localization scheme that involves three equivalent bent bonds. The major corrections to the SEP model arise from one‐electron transfer terms. Two‐electron transfer terms were important only for those pairs that were not well localized. It was found that the separate definitions of the total intrapair and interpair correlation energies did not depend strongly on the choice of localization scheme.

Original languageEnglish
Pages (from-to)367-382
Number of pages16
JournalInternational Journal of Quantum Chemistry
Volume6
Issue number2
DOIs
Publication statusPublished - 1972

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Carbon Monoxide
Electrons
electrons
Wave functions
wave functions
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

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AB - The separated electron pair (SEP) model (strongly orthogonal geminals) and methods for its systematic extension have been applied to three different localization schemes for CO. The optimum SEP wave function is obtained for the particular localization scheme that involves three equivalent bent bonds. The major corrections to the SEP model arise from one‐electron transfer terms. Two‐electron transfer terms were important only for those pairs that were not well localized. It was found that the separate definitions of the total intrapair and interpair correlation energies did not depend strongly on the choice of localization scheme.

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