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Improvement of Polarized Double-Zeta Basis Sets for Molecular Interactions. Complexes of NH3, OH2 and FH with H+ and Li+
Chemical Physics Letters (1984)
  • Zdzisław Latajka
  • Steve Scheiner, Utah State University
Abstract

Interaction energies of a proton and lithium cation with NH3, OH2, and HF axe computed at the SCF and Møller-Plesset levels. It is found that the basis set superposition errors at all levels with the 6-3 1G** basis set may be greatly reduced by including an additional diffuse sp shell on first-row atoms; the exponent of this shell has been optimized to 0.1.

Keywords
  • Molecular interactions,
  • NH3,
  • OH2,
  • FH,
  • Polarized,
  • Double zeta
Disciplines
Publication Date
1984
Citation Information
Zdzisław Latajka and Steve Scheiner. "Improvement of Polarized Double-Zeta Basis Sets for Molecular Interactions. Complexes of NH3, OH2 and FH with H+ and Li+" Chemical Physics Letters Vol. 105 (1984)
Available at: http://works.bepress.com/steve_scheiner/269/