Large configuration interaction calculations of nuclear spin—spin coupling constants. I. HD molecule |
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| Authors: | J Kowalewski B Roos P Siegbahn R Vestin |
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| Institution: | Institute of Inorganic and Physical Chemistry and Institute of Theoretical Physics, University of Stockholm, S-113 86 Stockholm, Sweden |
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| Abstract: | A method for perturbation calculations of NMR spin—spin coupling constants is presented. The zeroth order wave-function includes correlation by means of large configuration interaction. The rust order correction to the wavefunction is computed by expansion in all singly and doubly excited triplets. Expansion coefficients are found iteratively. The method is applied to the hydrogen molecule yielding, after vibrational averaging, JHD = 43.48 Hz. The experimental value is 42.94±0.1 Hz. Comparisons are made with other calculations. |
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