Calculation of second-order properties with improved virtual orbitals |
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Authors: | Frieder Birnstock Detlev Klpper |
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Institution: | Karl-Marx-Universität Leipzig, Sektion Physik, Leipzig, GDR |
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Abstract: | 13C---H nuclear spin coupling and 13C shielding constants of CH4, C2H6, C2H4, C2H2 are calculated by means of the second-order perturbation theory and MO LCAO wavefunctions. The aim of this paper is to test the ability of the recently proposed virtual orbitals to accelerte the convergence of the sum over states, compared to the calculation with canonical MO's. The 13C---H nuclear spin coupling constants show a significant improvement, the changes of the 13C shielding are insignificant. |
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