Nonadiabatic dynamics simulation of photoinduced ring-opening reaction of 2(5H)-thiophenone with internal conversion and intersystem crossing

Xie, BB; Liu, BL; Tang, XF; Tang, DD; Shen, L; Fang, WH

Xie, BB (corresponding author), Zhejiang Normal Univ, Hangzhou Inst Adv Studies, 1108 Gengwen Rd, Hangzhou 311231, Zhejiang, Peoples R China.; Shen, L (corresponding author), Beijing Normal Univ, Coll Chem, Minist Educ, Key Lab Theoret & Computat Photochem, Beijing 100875, Peoples R China.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021; 23 (16): 9867

Abstract

In the present work, the quantum trajectory mean-field approach, which is able to overcome the overcoherence problem, was generalized to simulate inte......

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