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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 the fields of chemistry, biology, materials, etc. One important problem that has not been well solved in the related studies is the influence of the quantum mechanical effect of proton degrees of freedom on the reaction kinetics.In this paper, Some advances in quantum kinetic theory of proton transfer reactions include modified transition state theory, quantum transition state theory, non-traditional proton transfer reaction theory after quantizing proton degrees of freedom, and direct calculation of proton transfer reaction by numerical simulation Method, and briefly introduce the proton-coupled electron transfer theory framework.