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The distinguishable electron method for electronic structure calculations

✍ Scribed by Bernard Kirtman

Publisher: Elsevier Science
Year: 1968
Tongue: English
Weight: 380 KB
Volume: 1
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(68)80101-0

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✦ Synopsis

We present a new perturbation method for calculating electronic structure based on 1) intuitive choice of a non-symmetric Ho and 2) application of a Van Vleck type of degenerate perturbation theory. The connection with Sinanoglu's pair formalism is developed.

1. Introd~cction

Recently, there has been a flurry of activity on the problem of developing a suitable perturbation theory [l] for intermolecular and interatomic exchange forces particularly in the region of small overlap. We present here the outlines of a new approach to this problem called the "Distinguishable Electron Method" (DEM). This method can be applied not only at distances where the overlap is small but in the bonding and repulsive regions as well. Its novel features are: 1) intuitive choice of a non-symmetric zeroth-order Hamiltonian where each electron moves in a different potential field * and 2) application of a Van Vleck type of degenerate perturbation theory [2] in variational form [3] to the block of symmetrically equivalent states.

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