Benchmark calculations with correlated molecular wave functions
XII. Core correlation effects on the homonuclear diatomic molecules B2-F2 |
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| Authors: | Kirk A Peterson Angela K Wilson David E Woon Thom H Dunning Jr |
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| Institution: | (1) Department of Chemistry, Washington State University, and the Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, P.O. Box 999, Richland, WA 99352, USA (e-mail: ka_peterson@pnl.gov), US;(2) Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, P.O. Box 999, Richland, WA 99352, USA (e-mail: ak_wilson@pnl.gov, woon@hecla.org, th_dunning@pnl.gov), US |
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| 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 D
e
(kcal/mol), r
e
(?), and ω
e
(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.
Received: 20 January 1997 / Accepted: 6 May 1997 |
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| Keywords: | : Molecular wave functions Core correlation effects Homonuclear diatomic molecules |
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