Toward a Unified Analytical Description of Internal Conversion and Intersystem Crossing in the Photodissociation of Thioformaldehyde. I. Diabatic Singlet States-Reference-Cited by-同舟云学术

Toward a Unified Analytical Description of Internal Conversion and Intersystem Crossing in the Photodissociation of Thioformaldehyde. I. Diabatic Singlet States

Published:2023-09-12 Issue:18 Volume:19 Page:6414-6424
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Guan Yafu¹^ORCID,Xie Changjian²^ORCID,Guo Hua³^ORCID,Yarkony David R.⁴^ORCID

Affiliation:

1. State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, People’s Republic of China

2. Institute of Modern Physics, Northwest University, Xi’an, Shaanxi 710069, People’s Republic of China

3. Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, United States

4. Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, United States

Funder

U.S. Department of Energy

National Natural Science Foundation of China

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00628

Reference48 articles.

1. Theoretical Chemistry for Electronic Excited States

2. Spin-orbit coupling and intersystem crossing in molecules

3. Communication: GAIMS—Generalized Ab Initio Multiple Spawning for both internal conversion and intersystem crossing processes

4. The Influence of the Electronic Structure Method on Intersystem Crossing Dynamics. The Case of Thioformaldehyde

5. Direct coherent switching with decay of mixing for intersystem crossing dynamics of thioformaldehyde: The effect of decoherence

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