Nonadiabatic Dynamics Simulation of Photoinduced Ring-Opening Reaction of 2(5H)-Thiophenone with Internal Conversion and Intersystem Crossing

Phys. Chem. Chem. Phys., 2021, Accepted Manuscript DOI: 10.1039/D1CP00281C, PaperBin-Bin Xie, Bo Long Liu, Xiu-Fang Tang, Diandong Tang, Lin Shen, Wei-hai Fang In the present work, the quantum trajectory mean-field approach, which is able to overcome the overcoherence problem, was generalized to simulate internal conversion and intersystem crossing processes simultaneously. The photoinduced... The content of this RSS Feed (c) The Royal Society of Chemistry

Source: RSC - Phys. Chem. Chem. Phys. latest articles - April 9, 2021 Category: Chemistry Authors: Bin-Bin Xie Source Type: research