Method of calculation of electron states in large molecules using one-center functions of fragments |
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| Authors: | L. A. Gribov |
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| Affiliation: | 1.Vernadsky Institute of Geochemistry and Analytical Chemistry,Russian Academy of Sciences,Moscow,Russia |
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| Abstract: | A method of calculation of electron states in large molecules is proposed on the basis of the linear combinations of one-center functions of fragments with their interactions subsequently taken into account. It is shown that the computing procedure can be implemented similarly to the conventional one using LCAO. |
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