Matrix elements for operators for physical quantities in one-configuration functions of radicals |
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Authors: | E. V. Mozdor Yu. A. Kruglyak V. A. Kuprievich |
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Affiliation: | (1) Pisarzhevskii Institute of Physical Chemistry, AS UkrSSR, Kiev |
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Abstract: | Some basis vectors are constructed for singly and doubly excited configurations of molecules and radicals for the method of configuration interaction in the second-quantization representation. The matrix elements of the Hamiltonian are derived for these. A method is given for calculating bond orders, transition moments, spin densities, and electron densities on atoms in the configuration-interaction method. An analog of Brillouin's theorem is obtained for radicals.Read at the II-nd Ukranian Republic Symposium on Quantum Chemistry. (Kiev, Dec. 1968). |
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