A MULTIREFERENCE TIME-DEPENDENT COUPLED-CLUSTER STUDY OF THE INTRAMOLECULAR VIBRATIONAL-RELAXATION PROCESS

Authors
LATHA G PRASAD MD
Citation
G. Latha et Md. Prasad, A MULTIREFERENCE TIME-DEPENDENT COUPLED-CLUSTER STUDY OF THE INTRAMOLECULAR VIBRATIONAL-RELAXATION PROCESS, Chemical physics letters, 241(3), 1995, pp. 215-222
Citations number
47
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
241
Issue
3
Year of publication
1995
Pages
215 - 222
Database
ISI
SICI code
0009-2614(1995)241:3<215:AMTCSO>2.0.ZU;2-8
Abstract
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 ordere d exp(S) are used to map the model space component to the exact wavefu nction. The survival probability of the initial state and the energy i n the CH mode are calculated. It is found that the ordinary MRTDCCM pr ovides a better description than the normally ordered approach for the short-time dynamics.