Affordable Access

Publisher Website

Approximate molecular orbital theory: the ese mo formalism.:III. Parametrization for all- or valence-electron calculation using accurate STF bases for molecules containing 1st, 2nd, and 3rd row atoms. SO 2 results

Authors
Journal
Chemical Physics
0301-0104
Publisher
Elsevier
Publication Date
Volume
6
Issue
3
Identifiers
DOI: 10.1016/0301-0104(74)85026-3

Abstract

Abstract The key components of a completely theoretical parametrization of the essential-structural-elements molecular orbital (ESE MO) formalism using Slater-type AO basis in the LCAO SCF procedure are discussed. Special attention is paid to the problem of separability into core and valence parts of the total molecular wavefunction, including the case where valence functions strongly overlap neighbouring core orbitals. The use of Huzinaga and Cantu effective hamiltonian is proposed. The parametrization is tested in relation to the SO 2 molecules. The role of sulphur 3d functions in bonding as predicted by the present ESE MO calculations and ab initio calculations are compared. The present parametrization appears to adequately handle both the core/valence separation, and the diffuse higher valence sulphur 3d functions in this system.

There are no comments yet on this publication. Be the first to share your thoughts.