Ab initio calculation of the spin-orbit coupling constant from gaussian lobe SCF molecular wavefunctions |
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| Authors: | PW Abegg Tae-Kyu Ha |
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| Institution: | 1. Physical Chemistry Institute, University of Zurich , Switzerland;2. Laboratory of Physical Chemistry , Swiss Federal Institute of Technology , Zurich, Switzerland |
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| Abstract: | The spin-orbit coupling constants of BH+ and CH have been calculated using ab initio molecular SCF wavefunctions with the gaussian lobe function basis set. It is demonstrated that fair agreement with experimental values can be achieved even with a relatively small basis set, provided that no terms are neglected in calculating the matrix elements. |
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