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A multireference time-dependent coupled cluster study of the intramolecular vibrational relaxation process

✍ Scribed by G. Sree Latha; M. Durga Prasad

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 542 KB
Volume: 241
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)00631-d

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✦ Synopsis

A multireference time-dependent coupled cluster (MRTDCCM) study of the intramolecular vibrational relaxation process in a model hydrocarbon is presented. Two Ansatze, the ordinary exp(S) and the normally ordered exp(S) are used to map the model space component to the exact wavefunction. The survival probability of the initial state and the energy in the CH mode are calculated. It is found that the ordinary MRTDCCM provides a better description than the normally ordered approach for the short-time dynamics.

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