摘要
质子转移反应在化学、生物、材料等领域起着十分重要的作用.相关研究中尚未得到很好解决的一个重要问题是质子自由度的量子力学效应对反应动力学的影响.本文简介近年来凝聚相质子转移反应量子动力学理论的一些进展,主要包括修正的过渡态理论、量子过渡态理论,将质子自由度量子化以后的非传统质子转移反应理论,以及通过数值模拟直接计算质子转移反应的方法,并简单介绍质子耦合电子转移理论的框架.
Proton transfer reactions play an important role in many processes of chemistry,biology,and material sciences.A critical problem in studying proton transfer reactions is how the quantum effect of the proton affects the reaction dynamics,which has not been resolved yet.This paper presents a brief survey of some recent progress in theoretical studies of proton transfer reaction in condensed phase,which include classical transition state theory with correction factors,quantum transition state theories,non-traditional theory of proton transfer after quantizing the proton degree of freedom,and numerical methods to perform real time quantum simulation of the proton transfer reaction dynamics.A brief introduction of the theories for proton coupled electron reactions is also presented.
出处
《中国科学：化学》
CAS
CSCD
北大核心
2016年第10期1039-1049,共11页
SCIENTIA SINICA Chimica
基金
国家自然科学基金(编号:21290194)
国家重点基础研究发展计划(编号:2013CB933501,2011CB808502)资助项目
关键词
凝聚相质子转移反应
过渡态理论
量子反应动力学
proton transfer in condensed phase
transition state theory
quantum reaction dynamics
