Non-empirical calculations of chlorine quadrupole coupling parameters in chloromethanes and chlorosilanes |
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Authors: | Jozef Kowalewski Keystin M. Larsson |
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Affiliation: | Division of Physical Chemistry, Arrhenius Laboratory, University of Stockholm, S-106 91 Stockholm, Sweden |
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Abstract: | Non-empirical calculations of the field gradient tensor at the chlorine nucleus are resorted for chloromethane, trichloromethane, chlorosilane and trichlorosilane. The calculations agree quite well with the experimental quadrupole coupling constants. The calculated asymmetry parameters in trichloromethane and trichlorosilane are low and the principal z axis of the field gradient tensor is found nearly to coincide with the CCl and SiCl bond directions. |
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