Nonempirical s.c.f. calculations on sulfur atom, hydrogen sulfide, and dihydrogen sulfoxide

Abstract

This paper reports the first attempt to use Gaussian basis sets in nonempirical self-consistent field (s.c.f.) calculations on sulfur-containing chemical systems. Exponents for Gaussian-type functions (G.t.f.) on S atom are given for the minimal basis set. The optimization procedure is described and the optimized exponents utilized on calculations on S atom, H 2 S, and the hypothetical dihydrogen sulfoxide (H 2 SO). Calculations by the minimal basis set of (G.t.f.), using these exponents, gave a value for the HSH angle of H 2 S that agrees well with the experimentally determined value. Calculations of H 2 SO support a "multiple bond" picture of the S—O bond.