Quantum rate dynamics for proton transfer reactions in condensed phase: The exact hierarchical equations of motion approach

被引:40
作者
Chen, Liping [1 ]
Shi, Qiang [1 ]
机构
[1] Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100190, Peoples R China
关键词
chemical exchanges; master equation; perturbation theory; reaction kinetics theory; reaction rate constants; THERMAL RATE CONSTANTS; INITIAL-VALUE REPRESENTATION; COMPLEX MOLECULAR-SYSTEMS; TRANSITION-STATE THEORY; CHEMICAL-REACTIONS; NOISE BATH; SEMICLASSICAL THEORY; DISSIPATIVE SYSTEMS; TIME EVOLUTION; DOUBLE-WELL;
D O I
10.1063/1.3097128
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
We apply the recently developed Liouville space hierarchical equations of motion (HEOM) method to calculate the quantum rate dynamics for a model system of proton transfer reaction in condensed phase, which consist of a double well coupled to a harmonic bath with the Debye spectral density. The HEOM method provides a new way to directly calculate nonequilibrium reduced system dynamics, and the calculated reaction rate constants compare well with previous numerical exact results. The HEOM method also allows us to perform long time simulations, which enables systematic studies of the reaction dynamics at low frictions. The applicability of perturbative quantum master equations at various orders is also investigated by comparing with numerical exact HEOM results.
引用
收藏
页数:9
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