Benchmark calculations with correlated molecular wave functions XII. Core correlation effects on the homonuclear diatomic molecules B2-F2

Kirk A. Peterson, Angela K. Wilson, David E. Woon, Thom H. Dunning

Research output: Contribution to journalArticlepeer-review

Abstract

Using systematic sequences of the newly developed correlation consistent core-valence basis sets from cc-pCVDZ through cc-pCV6Z, the spectroscopic constants of the homonuclear diatomic molecules containing first row atoms, B-F, are calculated both with and without inclusion of 1s correlation. Internally contracted multireference configuration interaction (IC-MRCI) and singles and doubles coupled cluster (CCSD) theory with a perturbational estimate of connected triple excitations, CCSD(T), have been investigated. By exploiting the convergence of the correlation consistent basis sets, complete basis set (CBS) limits have been estimated for total energies, dissociation energies, equilibrium geometries, and harmonic frequencies. Based on the estimated CBS limits the effects of 1s correlation on De, (kcal/mol), re, (Å), and ωe (cm-1) are: + 1.1. -0.0070, +10 for B2; +1.5, -0.0040, +13 for C2; +0.9, -0.0020, +9 for N2; +0.3, -0.0020, +6 for O2; and -0.1, -0.0015, +1 for F2.

Original languageEnglish (US)
Pages (from-to)251-259
Number of pages9
JournalTheoretical Chemistry Accounts
Volume97
Issue number1-4
DOIs
StatePublished - Oct 1997
Externally publishedYes

Keywords

  • Core correlation effects
  • Homonuclear diatomic molecules
  • Molecular wave functions

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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