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HAM/3, a semi-empirical MO theory. I. The SCF method

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
52
Issue
1
Identifiers
DOI: 10.1016/0009-2614(77)85121-x

Abstract

Abstract An MO SCF theory for molecules has been developed starting from Slater's study of atomic shielding constants. Use of shielding “constants” which are functions of the nature of the shielded electron gives good total energies for a number of atomic species. The good agreement must mean negligible errors due to correlation and self-repulsion. To extend this treatment to molecules the relation F μν = ∂ E/∂ P μν is used. The procedure has been parametrized for H, C, N, O and F.

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