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

Research output: Contribution to journalArticle

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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Bond length
Sulfur
sulfur
Atoms
Geometry
geometry
energy
atoms

ASJC Scopus subject areas

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

Cite this

Ab initio calculations on sulfur‐containing compounds. I. Uniform quality basis sets for sulfur : Total energies and geometries of H2S. / Poirier, R. A.; Daudel, R.; Mezey, P. G.; Csizmadia, I. G.

In: International Journal of Quantum Chemistry, Vol. 21, No. 5, 1982, p. 799-811.

Research output: Contribution to journalArticle

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