QUANTUM-CLASSICAL HYBRID DYNAMICS OF I-2(A) PHOTODISSOCIATION AND RECOMBINATION IN MATRIX AR, LINEAR-CHAIN MODEL

被引：14

作者：

LIU, L

GUO, H

机构：

[1] Department of Chemistry, University of Toledo, Toledo

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 237卷 / 3-4期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(95)00318-X

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 quantum/classical hybrid model is developed for the photodissociation and recombination dynamics of an I-2 molecule in low temperature matrix Ar. This simplified model consists of an I-2 molecule embedded in a linear chain of Ar atoms. The dynamics of I-2 on its A state is treated quantum mechanically while the Ar matrix is described classically. The quantum system is self-consistently coupled with the classical bath. Our calculations show substantial energy transfer and retention of coherence in the early stages of the recombination process. The time-delayed pump-probe transients are calculated and compared with experiment and other theoretical simulations.

引用

页码：299 / 307

页数：9

共 37 条

[1] VALIDITY OF TIME-DEPENDENT SELF-CONSISTENT-FIELD (TDSCF) APPROXIMATIONS FOR UNIMOLECULAR DYNAMICS - A TEST FOR PHOTODISSOCIATION OF THE XE-HI CLUSTER [J].