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

被引：9
作者：
LATHA, G
PRASAD, MD
机构：
[1] School of Chemistry, University of Hyderabad, Hyderabad
来源：
CHEMICAL PHYSICS LETTERS | 1995年 / 241卷 / 03期
关键词：
D O I：
10.1016/0009-2614(95)00631-D
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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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页码：215 / 222
页数：8
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