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

Ling Yue; Yajun Liu

doi:10.7503/cjcu20180516

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

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

Ling Yue
, Yajun Liu

School of Chemistry

Beijing Normal University

Research output: Contribution to journal › Review article › peer-review

5 Scopus citations

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.

Translated title of the contribution	Basic Theory and Critical Problems in the Trajectory Surface Hopping Simulations on the Chemiluminescent Reaction of Organic Peroxides
Original language	Chinese (Traditional)
Pages (from-to)	2113-2128
Number of pages	16
Journal	Gaodeng Xuexiao Huaxue Xuebao/Chemical Journal of Chinese Universities
Volume	39
Issue number	10
DOIs	https://doi.org/10.7503/cjcu20180516
State	Published - 10 Oct 2018

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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.",

keywords = "Chemiluminescence, Trajectory surface hopping, Tully's fewest switches algorithm, Zhu-Nakamura theory",

author = "Ling Yue and Yajun Liu",

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AU - Yue, Ling

AU - Liu, Yajun

PY - 2018/10/10

Y1 - 2018/10/10

N2 - 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.

AB - 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.

KW - Chemiluminescence

KW - Trajectory surface hopping

KW - Tully's fewest switches algorithm

KW - Zhu-Nakamura theory

UR - https://www.scopus.com/pages/publications/85059056260

U2 - 10.7503/cjcu20180516

DO - 10.7503/cjcu20180516

M3 - 文献综述

AN - SCOPUS:85059056260

SN - 0251-0790

VL - 39

SP - 2113

EP - 2128

JO - Gaodeng Xuexiao Huaxue Xuebao/Chemical Journal of Chinese Universities

JF - Gaodeng Xuexiao Huaxue Xuebao/Chemical Journal of Chinese Universities

IS - 10

ER -

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

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