Promoting-mode free formalism for excited state radiationless decay process with Duschinsky rotation effect

作     者：NIU YingLi PENG Qian SHUAI ZhiGang 

作者机构：Key Laboratory of Organic SolidsBeijing National Laboratory for Molecular Sciences(BNLMS)Institute of ChemistryChinese Academy of SciencesBeijing 100190China Department of ChemistryTsinghua UniversityBeijing 100084China 

出 版 物：《Science China Chemistry》 (中国科学（化学英文版）)

年 卷 期：2008年第51卷第12期

页      面：1153-1158页

核心收录：

学科分类：07[理学] 070203[理学-原子与分子物理] 0702[理学-物理学] 

基　　金：Supported by the National Natural Science Foundation of China (Grant Nos. 10425420  20433070 and 90503013) 

主　　题：Duschinsky rotation radiationless decay correlation function path integral promoting-mode free 

摘      要：In the present work, through the path integral of Gaussian type correlation function, a new formalism based on Fermi-Golden Rule for calculating the rate constant of nonradiative decay process with Duschinsky rotation effect in polyatomic molecules is developed. The advantage of the present path-integral formalism is promoting-mode free. In order to get the rate constant, a transition rate matrix needs to be calculated. The rate constant calculated previously is only an approximation of diagonal elements of our transition rate matrix . The total rate should be the summation over all the matrix elements.