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

doi:10.7503/cjcu20180516

Abstract

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

CLC Number:

O641

TrendMD:

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

Figures/Tables 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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