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Basis Set Dependence of Protonation Reactions of NH3, OH2, and SH2
Chemical Physics letters (1982)
  • Steve Scheiner, Utah State University
Abstract

All basis sets, ranging in size from minimal STO-nG to polarized double-valence n-31G*, correctly predict that NH3 has a higher proton affinity than OH2 and SH2 but most reverse the known order of the latter two. 4–31G* results are in good agreement with experiment with regard to absolute as well as relative proton affinities of all three molecules. Further enlargement of the basis set and inclusion of electron correlation leads to no significant improvement of the 4-3 1G* results.

Keywords
  • Dependence,
  • Basis Set,
  • Protonation Reactions,
  • NH3,
  • OH2,
  • SH2
Disciplines
Publication Date
1982
Citation Information
Steve Scheiner. "Basis Set Dependence of Protonation Reactions of NH3, OH2, and SH2" Chemical Physics letters Vol. 93 (1982)
Available at: http://works.bepress.com/steve_scheiner/268/