Nonadiabatic dynamics simulation of photoinduced ring-opening reaction of 2(5H)-thiophenone with internal conversion and intersystem crossing-Reference-Cited by-同舟云学术

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

Published:2021 Issue:16 Volume:23 Page:9867-9877
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Xie Bin-Bin¹²³⁴^ORCID,Liu Bo-Long¹²³⁴,Tang Xiu-Fang¹²³⁴,Tang Diandong⁵⁶⁴^ORCID,Shen Lin⁵⁶⁴^ORCID,Fang Wei-Hai⁵⁶⁴

Affiliation:

1. Hangzhou Institute of Advanced Studies

2. Zhejiang Normal University

3. Hangzhou 311231

4. P. R. China

5. Key Laboratory of Theoretical and Computational Photochemistry of Ministry of Education, College of Chemistry

6. Beijing

Abstract

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.

Funder

Natural Science Foundation of Zhejiang Province

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP00281C

Reference53 articles.

1. Conical intersections induced by repulsive 1πσ* states in planar organic molecules: malonaldehyde, pyrrole and chlorobenzene as photochemical model systems

2. The Role of πσ* Excited States in the Photodissociation of Heteroaromatic Molecules

3. Excited states of thiophene: ring opening as deactivation mechanism

4. UV-induced unimolecular photochemistry of 2(5H)-furanone and 2(5H)-thiophenone isolated in low temperature inert matrices

5. Ab initio quantum dynamical study of photoinduced ring opening in furan

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