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题名: Mixed Quantum-Classical Study of Nonadiabatic Curve Crossing in Condensed Phases
作者: Xie, Weiwei1; Xu, Meng1; Bai, Shuming1; Shi, Qiang1
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2016-05-19
卷: 120, 期:19, 页:3225-3232
收录类别: SCI
英文摘要: We apply the mixed quantum-classical Liouville (MQCL) equation to investigate the nonadiabatic curve crossing, in condensed phases. More specifically, electron transfer rate constants of the spin-Boson model are calculated by employing a rate constant expression using the collective solvent polarization as the reaction coordinate., In the calculation, classical nuclear degrees of freedom are initially sampled at the transition state configuration,,and the initial state for the electronic degree of freedom is obtained from a mixed quantum-classical Boltzmann distribution. Different contributions to the electron transfer rate from the diagonal and off-diagonal elements of the initial density matrix, and contributions from trajectories with positive and negative, initial velocities are analyzed. It is shown that the off-diagonal elements of the initial density matrix play an important role in the total electron transfer rate. The MQCL results are also compared with those calculated using Ehrenfest dynamics. It is found that, although the Ehrenfest dynamics is inaccurate when the reactive flux rate expression is used directly, it can give reasonably accurate results when individual contributions from the diagonal and off-diagonal elements of the initial density matrix are calculated.
语种: 英语
内容类型: 期刊论文
URI标识: http://ir.iccas.ac.cn/handle/121111/36134
Appears in Collections:分子动态与稳态结构实验室_期刊论文

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作者单位: 1.Chinese Acad Sci, Beijing Natl Lab Mol Sci, State Key Lab Struct Chem Unstable & Stable Speci, Inst Chem, Beijing 100190, Peoples R China
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