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

Autor:	I. G. Csizmadia, A. Rauk
Rok vydání:	1968
Předmět:	Basis (linear algebra) Field (physics) Hydrogen sulfide Gaussian Organic Chemistry chemistry.chemical_element Sulfoxide General Chemistry Sulfur Catalysis chemistry.chemical_compound symbols.namesake chemistry Computational chemistry symbols
Zdroj:	Canadian Journal of Chemistry. 46:1205-1214
ISSN:	1480-3291 0008-4042
DOI:	10.1139/v68-205
Popis:	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, H2S, and the hypothetical dihydrogen sulfoxide (H2SO). Calculations by the minimal basis set of (G.t.f.), using these exponents, gave a value for the HSH angle of H2S that agrees well with the experimentally determined value. Calculations of H2SO support a "multiple bond" picture of the S—O bond.
Databáze:	OpenAIRE
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