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One-Electron properties from approximate LCAO-SCF wave functions

✍ Scribed by G. L. Bendazzoli; M. Dixon; P. Palmieri

Publisher
John Wiley and Sons
Year
1973
Tongue
English
Weight
467 KB
Volume
7
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

Approximate and ab initio molecular wave functions are obtained using Gaussian expansions of different length for the Slater orbitals. The expectation values of several one‐electron operators are obtained and the accuracy of different wave functions discussed.

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Electronic properties of sulphur hexaflu
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## Rcccived 31 Jzly 1972 The enhanced lines and frequent lack of evidence for Rydtxxg structures, already discussed in a past paper on !hc X-ray absorption spectra of this molccuk, are here again interpreted for optical absorption as originating from "shake-up" and skke-off' processes among comput