1991/05/15 by Gustavo E. Scuseria, Michael D. Miller, Frank Jensen +1 · 3 citations
Physics and Astronomy · Materials Science · Earth and Planetary Sciences · #Advanced Chemical Physics Studies #Catalytic Processes in Materials Science #Atmospheric chemistry and aerosols
paper · doi:10.1063/1.460293
openalex publication_date 1991/05/15 · openalex created_date 2025/10/10 · openalex updated_date 2026/06/11
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 10s9p4d2f1g basis set (160 basis functions). This result is in excellent agreement with the experimental value of 0.122 D.