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Gauge invariant gaussian orbitals and the ab initio calculation of diamagnetic susceptibility for molecules

✍ Scribed by G. G. Hall

Publisher: John Wiley and Sons
Year: 1973
Tongue: English
Weight: 440 KB
Volume: 7
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560070104

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✦ Synopsis

Abstract

It is shown that gauge terms can be introduced into the Gaussian functions used as the basis functions for an ab initio calculation of the energy of a molecule in the presence of a uniform magnetic field so that all the integrals become independent of the origin of the vector potential. The perturbation treatment of the diamagnetic susceptibility is considered in the molecular orbital approximation. The results show that the susceptibility can be calculated using only the unperturbed orbitals and their first‐order corrections. All the integrals that arise can be expressed in terms of known functions.

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