Accurate modeling of intermolecular forces: a systematic Møller-Plesset study of the argon dimer using correlation consistent basis sets

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Abstract

The argon dimer potential energy curve has been investigated using Møller-Plesset perturbation theory through fourth-order (MP4) and the recently developed augmented correlation consistent basis sets for argon. The interaction energy has been determined using the supermolecule approach; trends in both uncorrected and counterpoise-corrected values are examined. The best corrected values attained for the well depth and equilibrium separation are, respectively, 0.42 mEh and 7.17 a0, which are in very good agreement with the empirical values of 0.45 mEh and 7.10 a0. Moreover, the regularity of the trends for the four basis sets used allows estimates of the complete basis set MP4 values, 0.45 mEh and 7.13 a0.

Original languageEnglish (US)
Pages (from-to)29-35
Number of pages7
JournalChemical Physics Letters
Volume204
Issue number1-2
DOIs
StatePublished - Mar 12 1993

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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