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Bond length, dipole moment, and harmonic frequency of CO
Department of Theoretical Chemistry, Lund University.ORCID iD: 0000-0001-7567-8295
1993 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 98, no 5, 3972-3977 p.Article in journal (Refereed) Published
Abstract [en]

A detailed comparison of some properties of CO is given, at the modified coupled-pair functional, single and double excitation coupled-cluster (CCSD), and CCSD(T) levels of theory (including a perturbational estimate for connected triple excitations), using a variety of basis sets. With very large one-particle basis sets, the CCSD(T) method gives excellent results for the bond distance, dipole moment, and harmonic frequency of CO. In a [6s 5p 4d 3f 2g 1h] + (1s 1p 1d) basis set, the bond distance is about 0.005a0 too large, the dipole moment about 0.005 a.u. too small, and the frequency about 6 cm-1 too small, when compared with experimental results.

Place, publisher, year, edition, pages
1993. Vol. 98, no 5, 3972-3977 p.
National Category
Chemical Sciences
URN: urn:nbn:se:uu:diva-143944DOI: 10.1063/1.464025ISI: A1993KR11100043OAI: oai:DiVA.org:uu-143944DiVA: diva2:394317
Available from: 2011-02-02 Created: 2011-01-25 Last updated: 2015-01-08Bibliographically approved

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