✦ LIBER ✦

Calculation of excited singlet and triplet state polarizabilities using the CNDO/S CI method. An application to naphthalene

✍ Scribed by H. Meyer; K.-W. Schulte; A. Schweig

Publisher: Elsevier Science
Year: 1975
Tongue: English
Weight: 466 KB
Volume: 31
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(75)80088-1

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✦ Synopsis

A procedure is outlined for the calculation of molecular static electric polnrizabilities ir! excited singkt 2nd triplet states using the "finite perturbation theory" in conjunction with the CNDO/S CI method. Numerical results for the sound and the three lowest excited singlet and triplet states of naphfhzlenc'are presented. It turns out that the generalized Hellmann-Peynmnn theorem is approximately valid for the CNDO/S CI wavefunctions and that triplet and singlet state polakzabilities in states of the same symmetry may stion@ differ.