Chemical Journal of Chinese Universities ›› 2018, Vol. 39 ›› Issue (10): 2113-2118.doi: 10.7503/cjcu20180516

• Review • Previous Articles     Next Articles

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

YUE Ling1,*(), LIU Yajun2,*   

  1. 1. 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;
    2. Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, China
  • Received:2018-07-23 Online:2018-09-04 Published:2018-09-04
  • Contact: YUE Ling,LIU Yajun
  • Supported by:
    † Supported by the National Natural Science Foundation of China(Nos.21503156, 216730202, 21421003).


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

CLC Number: