The energetic effects of p, d, and f Gaussian polarization functions on closed‐shell AHn oxygen and sulfur hydrides

Roy Kari, I. Csizmadia

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Abstract

A series of LCAO‐MO‐SCF calculations, using various basis sets of Gaussian‐type functions, has been made in order to study the effects of p, d, and f polarization functions for a 10‐electron isoelectronic series of oxygen hydrides and for an 18‐electron isoelectronic series of sulfur hydrides. Conclusions from these results suggest that meaningful proton affinities cannot be calculated without the inclusion of a d function on the heavy atom and a p function on the hydrogen atoms.

Original languageEnglish
Pages (from-to)441-450
Number of pages10
JournalInternational Journal of Quantum Chemistry
Volume11
Issue number3
DOIs
Publication statusPublished - 1977

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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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