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A new SCF procedure and its applications to ab initio calculations of the states of the fluorosulphate radical

โœ Scribed by I. H. Hillier; V. R. Saunders

Publisher
John Wiley and Sons
Year
1970
Tongue
English
Weight
675 KB
Volume
4
Category
Article
ISSN
0020-7608

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โœฆ Synopsis

Abstract

Ab initio calculations using a small Gaussian basis set, including 3__d__ orbitals on the sulphur atom, have been performed on the fluorosulphate radical and the related ions SO~3~F^+^ and SO~3~F^โˆ’^. A new SCF procedure is described and applied to the open shell cases discussed here. The results are compared with recent CNDO calculations and with the experimental transition energies of the radical.

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