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Ab initio calculations on sulfur-containing compounds. II. One-electron properties of H2S

โœ Scribed by Raymond A. Poirier; Raymond Daudel; Roy E. Kari; Imre G. Csizmadia

Publisher
John Wiley and Sons
Year
1984
Tongue
English
Weight
524 KB
Volume
25
Category
Article
ISSN
0020-7608

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๐Ÿ“œ SIMILAR VOLUMES

Ab initio calculations on sulfur-contain
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โœ R. A. Poirier; R. Daudel; P. G. Mezey; I. G. Csizmadia ๐Ÿ“‚ Article ๐Ÿ“… 1982 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 462 KB

## Abstract Uniform quality basis sets (UQโ€NG; __N__=3, 4, 5), with __s__ = __p__ and __s__ โ‰  __p__, and a 6โ€31 __G__^\*^ basis set have been optimized for the sulfur atom. These uniform quality basis sets in their uncontracted and contracted forms were used, together with other basis sets reported

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Geometry optimizations at the HF/3-21G(\*) and HF/6-31G\* levels of ab initio theory have been carried out for various isomers of model disubstituted phosphoranes PH:>XY(X, Y=OH, CH3, NH2, and SH). Reasonable agreement was obtained between the optimized geometries and available crystal structure dat