Symmetry breaking and electron correlation in O2-, O2, and O2+: A comparison of coupled cluster and quadratic configuration interaction approaches

Charu A. Chandrasekher, K. S. Griffith, Gregory I. Gellene

Research output: Contribution to journalReview articlepeer-review

21 Scopus citations

Abstract

Potential energy curves are calculated for O2- , O2, and O2+ at the CCSD, QCISD, CCSD(T), and QCISD(T) levels of theory using aug-cc-pVDZ and aug-cc-pVTZ basis sets with electron correlation built onto inversion symmetry constrained and relaxed UHF wave functions. The spectroscopic constant re, ωe, ωe,xe, DJ, and αe are determined from the potential curves using standard second-order perturbation theory expressions and are compared with experimental values to assess the relative accuracy of the theoretical approaches. Comparison of corresponding symmetry-constrained and symmetry-relaxed calculations indicates that the CCSD method is generally superior to CCSD(T), QCISD, and QCISD(T) in recovering from a symmetry-broken reference function.

Original languageEnglish
Pages (from-to)29-39
Number of pages11
JournalInternational Journal of Quantum Chemistry
Volume58
Issue number1
DOIs
StatePublished - 1996

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