Aarhus University Seal / Aarhus Universitets segl

Frank Jensen

The dipole moment of carbon monoxide

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

  • Gustavo E. Scuseria, Rice Quantum Institute
  • ,
  • Michael D. Miller, Almaden Research Center
  • ,
  • F. Jensen
  • Jan Geertsen, Odense University
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
Volume94
Issue10
Pages (from-to)6660-6663
Number of pages4
ISSN0021-9606
DOIs
Publication statusPublished - 1991
Externally publishedYes

See relations at Aarhus University Citationformats

ID: 55285228