Interpretation of multiconfigurational states in the wave-operator method

We discuss methods of analyzing arbitrary wave functions, such as those for the total configuration interaction. We introduce the collectivity number as an invariant characteristic of the multiconfigurational character of the state. We determine the maximum value of the collectivity which can occur in the dissociative state. It is shown that in conjugated systems the weights of the valence structure of different ionic characters (polarities) approximately follow a binomial distribution. The ionic and covalent character indices of an atom are defined and a connection is established between these indices and the spin correlation functions, for which a sum rule is found.Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 26, No. 5, pp. 513–535, September–October, 1990.