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

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25 Citations (Scopus)

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 in the literature (a total of 40 basis sets), to study their accuracy in predicting the bond length and bond angle of H2S.

Original languageEnglish
Pages (from-to)799-811
Number of pages13
JournalInternational Journal of Quantum Chemistry
Volume21
Issue number5
DOIs
Publication statusPublished - 1982

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ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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