✦ LIBER ✦

Effective potentials for spectator groups in molecular systems. Transition energies and transition moments

✍ Scribed by Malte von Arnim; Sigrid D. Peyerimhoff

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 645 KB
Volume: 210
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)87058-b

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✦ Synopsis

It is shown that the method for the description of spectator poups in molecular systems by an effective potential as discussed by von Amim can be employed easily in configuration interaction calculations. Not only energies but also the wavefunctions seem to be described satisfactorily. This is demonstrated by the good reproduction of the shift in the n-1 X* transition of CHIO and the change in its rotary strengths due to H,O binding

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