✦ LIBER ✦

The generalized separated electron pair model. 1. An application to NH3

✍ Scribed by M. A. Robb; I. G. Csizmadia

Publisher: John Wiley and Sons
Year: 1970
Tongue: English
Weight: 1005 KB
Volume: 4
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560040404

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✦ Synopsis

Abstract

The utility of the separated electron pair (SEP) model (strongly orthogonal geminals) is examined quantitatively, for pyramidal and planar nuclear configurations of the NH~3~ molecule. The best SEP wave function computed for each species is capable of recovering about half of the correlation energy obtained by a fairly accurate configuration interaction (CI) calculation, (corresponding to roughly 25% of the total molecular correlation energy). It is illustrated that the model can be systematically extended with only a modest effort to yield more accurate results (about 40% of the total correlation energy). The fact that the corrections to the SEP model have a simple physical interpretation suggests that this model may be a useful starting point for “brute force” CI calculations on larger chemical systems.

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