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The dipole moment of carbon monoxide

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  • Gustavo E. Scuseria, Rice Quantum Institute
  • ,
  • Michael D. Miller, Almaden Research Center
  • ,
  • F. Jensen
  • Jan Geertsen, University of Southern Denmark
The dipole moment of CO has been calculated with many-body perturbation theory (MBPT) and coupled cluster (CC) methods using basis sets which have been optimized at the MBPT-2 level. It is demonstrated that triple excitations as well as g-type functions in the basis set are crucial to obtain satisfactory agreement with experiment. The most reliable prediction (0.125 D) is obtained at the CCSD(T) (coupled cluster including all single, double, and connected triple excitations, perturbatively) level of theory using a 10s9p4d 2f1g basis set ( 160 basis functions). This result is in excellent agreement with the experimental value of 0.122 D.
Original languageEnglish
JournalJournal of Chemical Physics
Pages (from-to)6660-6663
Number of pages4
Publication statusPublished - 1991
Externally publishedYes

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