轨线面跳跃方法模拟有机过氧化物化学发光原理及关键问题  

Basic Theory and Critical Problems in the Trajectory Surface Hopping Simulations on the Chemiluminescent Reaction of Organic Peroxides

作　　者：岳岭 刘亚军[2] YUE Ling;LIU Yajun(Key Laboratory for Non.Equilibrium Synthesis and Modulation of Condensed Matter,Ministry of Education,School of Sciences,Xi’an Jiaotong University,Xi’an 710049,China;Key Laboratory of Theoretical and Computational Photochemistry,Ministry of Education,College of Chemistry,Beijing Normal University,Beijing 100875,China)

机构地区：[1]教育部物质非平衡合成与调控重点实验室,西安交通大学理学院,西安710049 [2]理论及计算光化学教育部重点实验室,北京师范大学化学学院,北京100875

出　　处：《高等学校化学学报》2018年第10期2113-2128,共16页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金(批准号：２１５０３１５６，２１６７３０２０２，２１４２１００３)资助．

摘　　要：化学发光反应是一类特殊的激发态化学反应,在化学分析和生活中具有广泛应用.本文介绍了轨线面跳跃非绝热动力学方法模拟化学发光反应的一般原理和关键的技术,包括初始采样、势能和力的计算方法以及含时和不含时策略中跃迁概率的计算以及动力学模拟过程.Chemiluminescence,which is widely applied in various analysis and daily use,are a specific type of excited chemical reactions.The trajectory surface hopping(TSH)nonadiabatic molecular dynamics is often used to simulate the chemiluminescent and bioluminescent reactions.This review introduced the basic theory and critical techniques of TSH including the initial sampling,calculations of nuclear potential energies and forces,computational scheme of nonadiabatic transition probabilities.

关 键 词：化学发光 轨线面跳跃 Tully最少跳跃算法 Zhu-Nakamura理论 

分 类 号：O641[理学—物理化学]