Nuclear spin-spin coupling constants in a coupled-cluster polarization propagator approach |
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| Institution: | 1. Department of Physics and Astronomy, University of Calgary, 2500 University Drive North West, Calgary, Alberta T2N 1N4, Canada;2. National Research Council of Canada, Ottawa, ON K1A 0R6, Canada;1. Institute of Plateau Ecology, Agriculture and Animal Husbandry College of Tibet University, Linzhi 860000, P.R. China;2. School of Forestry, Northeast Forestry University, Harbin, 150040, P.R. China;1. Laboratory of Molecular Beams, Physical Chemistry Division, Department of Chemistry, Moscow Lomonosov State University, Moscow 119991, Russian Federation;2. Quantum Theory Project, University of Florida, Gainesville, FL 32611, USA |
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| Abstract: | A recently derived coupled-cluster doubles polarization propagator approximation (CCDPPA) for excitation energies and transition moments is extended to the calculation of nuclear spin-spin coupling constants. As expected, in cases where the perturbation is small (e.g. C2H2) the difference between results obtained using the present scheme and results obtained using the perturbative second-order polarization propagator approach (SOPPA) is small (1-5%). However, for CH+ the difference is found to be more than 40%. |
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