Development of the Time-Independent Methods for the Cl + H<sub>2</sub>/F + HD Reaction Using Hyper-Spherical Coordinates Including (Full) Spin–Orbit Characteristics-Reference-Cited by-同舟云学术

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Development of the Time-Independent Methods for the Cl + H₂/F + HD Reaction Using Hyper-Spherical Coordinates Including (Full) Spin–Orbit Characteristics

Published:2024-05-01 Issue:9 Volume:20 Page:3449-3461
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Wang Ransheng¹²^ORCID,Sun Zhigang¹^ORCID,Alexander Millard H.³

Affiliation:

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

2. University of Chinese Academy of Sciences, Beijing 100049, China

3. Department of Chemistry and Biochemistry and Institute for Physical Science and Technology, University of Maryland, College Park, Maryland 20742, United States

Funder

National Natural Science Foundation of China

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00161

Reference91 articles.

1. Spin-orbit effects in gas-phase chemical reactions

2. An investigation of the F+H2 reaction based on a full ab initio description of the open-shell character of the F(2P) atom

3. Theoretical Study of the Validity of the Born-Oppenheimer Approximation in the Cl + H 2 → HCl + H Reaction

4. State-specific excitation function for Cl(2P)+H2 (v=0,j): Effects of spin-orbit and rotational states

5. Exploring the spin–orbit reactivity in the simplest chlorine atom reaction

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