Abstract

A procedure is outlined for the calculation of molecular static electric polarizabilities in excited singlet and triplet states using the ”finite perturbation theory“ in conjunction with the CNDO/S CI method. Numerical results for the ground and the three lowest excited singlet and triplet states of naphthalene are presented. It turns out that the generalized Hellmann-Feynman theorem is approximately valid for the CNDO/S CI wavefunctions and that triplet and singlet state polarizabilities in states of the same symmetry may strongly differ.

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