典型文献
Mixed Quantum Classical Reaction Rates based on the Phase Space Formulation of the Hierarchical Equations of Motion
文献摘要：
In a previous work[J.Chem.Phys.140,174105(2014)],we have shown that a mixed quantum classical(MQC)rate theory can be derived to investigate the quantum tunneling ef-fects in the proton transfer reactions.However,the method is based on the high temperature approximation of the hierarchical equation of motion(HEOM)with the Debye-Drude spec-tral density,and results in a multi-state Zusman type of equation.We now extend this theory to include quantum effects of the bath degrees of freedom.By writing the full HEOM into a multidimensional partial dif-ferential equation in phase space,we can define a new reaction coordinate,and the previous method can be generalized to the full quantum regime.The validity of the new method is demonstrated by using numerical examples,including the spin-Boson model,and the double well model for proton transfer reaction.The new method is found to resolve some key prob-lems of the previous theory based on high temperature approximation,including possible numerical instability in long time simulation and wrong rate constant at low temperatures.
文献关键词：
中图分类号：
作者姓名：
Tao Xing;Tianchu Li;Yanying Liu;Qiang Shi
作者机构：
Beijing National Laboratory for Molecular Sciences,State Key Laboratory for Structural Chemistry of Unstable and Stable Species,CAS Research/Education Center for Excellence in Molecular Sci-ences,Institute of Chemistry,Chinese Academy of Sciences,Zhongguancun,Beijing 100190,China University of Chinese Academy of Sciences,Beijing 100049,China
文献出处：
引用格式：
[1]Tao Xing;Tianchu Li;Yanying Liu;Qiang Shi-.Mixed Quantum Classical Reaction Rates based on the Phase Space Formulation of the Hierarchical Equations of Motion)[J].化学物理学报（英文版）,2022(05):727-737
A类：
HEOM,Zusman
B类：
Mixed,Quantum,Classical,Reaction,Rates,Phase,Space,Formulation,Hierarchical,Equations,Motion,In,previous,work,Chem,Phys,have,shown,that,mixed,quantum,classical,MQC,theory,can,be,derived,investigate,tunneling,proton,transfer,reactions,However,method,high,approximation,hierarchical,equation,motion,Debye,Drude,spec,tral,density,results,state,type,We,now,extend,this,include,effects,bath,degrees,freedom,By,writing,full,into,multidimensional,partial,dif,ferential,phase,space,define,new,coordinate,generalized,regime,validity,demonstrated,using,numerical,examples,including,spin,Boson,model,double,well,found,resolve,some,key,prob,lems,possible,instability,long,simulation,wrong,constant,low,temperatures
AB值：
0.612201
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