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Ab initio calculations of sulfur isotope fractionation factor for H2S in aqua–gas system

✍ Scribed by Maciej Czarnacki; Stanisław Hałas

Book ID
116356346
Publisher
Elsevier Science
Year
2012
Tongue
English
Weight
557 KB
Volume
318-319
Category
Article
ISSN
0009-2541

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Ab initio calculations on sulfur-contain
Ab initio calculations on sulfur-containing compounds. I. Uniform quality basis sets for sulfur: Total energies and geometries of H2S
✍ R. A. Poirier; R. Daudel; P. G. Mezey; I. G. Csizmadia 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 English ⚖ 462 KB

## Abstract Uniform quality basis sets (UQ‐NG; __N__=3, 4, 5), with __s__ = __p__ and __s__ ≠ __p__, and a 6‐31 __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