Original scientific paper

Study of the Electronic Structure of Radicals by the CI Method I. Matrix Elements of the Physical Value Operators

Yu. A. Kruglyak ; Quantum Chemistry Group, Division of Theory of Chemical Structure and Reactivity, L. V. Pisarzhevsky Institute of Physical Chemistry, Academy of Sciences of the Ukrainian S. S. R., Kiev, U . S.S. R.
E. V. Mozdor ; Quantum Chemistry Group, Division of Theory of Chemical Structure and Reactivity, L. V. Pisarzhevsky Institute of Physical Chemistry, Academy of Sciences of the Ukrainian S. S. R., Kiev, U . S.S. R.
V. A. Kuprievich ; Quantum Chemistry Group, Division of Theory of Chemical Structure and Reactivity, L. V. Pisarzhevsky Institute of Physical Chemistry, Academy of Sciences of the Ukrainian S. S. R., Kiev, U . S.S. R.

Abstract

The results of a preceding paper which describes the CI
method in the second quantization are used to construct basis
vectors in the case of singly and doubly excited configurations
for molecules and radicals. The matrix elements of the Hamiltonian
are also given. A method for calculating the electronic
density distribution in the CI method is formulated. An analog of
the well known Brillouin theorem for radicals is obtained.

Keywords

Hrčak ID:

197330

URI

https://hrcak.srce.hr/197330

Publication date:

20.4.1971.

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