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

doi:10.7503/cjcu20180516

摘要/Abstract

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.

关键词: 化学发光, 轨线面跳跃, Tully最少跳跃算法, Zhu-Nakamura理论

Abstract:

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.

Key words: Chemiluminescence, Trajectory surface hopping, Tully’s fewest switches algorithm;, Zhu-Nakamura theory

中图分类号:

O641

TrendMD:

岳岭, 刘亚军. 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. 高等学校化学学报, 2018, 39(10): 2113.

YUE Ling,LIU Yajun. Basic Theory and Critical Problems in the Trajectory Surface Hopping Simulations on the Chemiluminescent Reaction of Organic Peroxides^†. Chem. J. Chinese Universities, 2018, 39(10): 2113.

图/表 9

Fig.1 Ground state(A), photochemical(B) and chemiluminescent(C) reactions

Fig.2 Common organic chemiluminescent peroxides

Fig.3 Uncatalyzed(A) and catalyzed(B, C) chemiluminescent mechanism of cyclic peroxides

Fig.4 Model of one-dimensional rectangular potential

Fig.5 Potential energy surface around a S0/S1 conical intersection by SA-CASSCF(A), SF-TD-DFT(B) and restricted closed-shell TD-DFT(C)

Fig.6 Chemical origin of the firefly bioluminescence

Fig.7 Landau-Zener(A) and nonadiabatic tunneling(B) curves

Fig.8 Three cases of the nonadiabatic transition in Zhu-Nakamura global switching algorithm(A) Avoided crossing; (B) crossing; (C) parallel.

Fig.9 Programming flowchart of the Zhu-Nakamura global switching algorithm implemented in Newton-X package

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