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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

Autor: Wang, Ransheng, Sun, Zhigang, Alexander, Millard H.

Publikováno v: Journal of Chemical Theory and Computation; May 2024, Vol. 20 Issue: 9 p3449-3461, 13p

Quantum interference between spin-orbit split partial waves in the F + HD → HF + D reaction.

Autor: Chen, Wentao, Wang, Ransheng, Yuan, Daofu, Zhao, Hailin, Luo, Chang, Tan, Yuxin, Li, Shihao, Zhang, Dong H., Wang, Xingan xawang@ustc.edu.cn, Sun, Zhigang zsun@dicp.ac.cn, Yang†, Xueming xmyang@dicp.ac.cn

Publikováno v: Science. 2/26/2021, Vol. 371 Issue 6532, p936-940. 5p. 5 Graphs.

Development of the Time-Independent Methods for the Cl + H 2 /F + HD Reaction Using Hyper-Spherical Coordinates Including (Full) Spin-Orbit Characteristics.

Autor: Wang R; 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.; University of Chinese Academy of Sciences, Beijing 100049, China., Sun Z; 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., Alexander MH; Department of Chemistry and Biochemistry and Institute for Physical Science and Technology, University of Maryland, College Park, Maryland 20742, United States.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2024 May 14; Vol. 20 (9), pp. 3449-3461. Date of Electronic Publication: 2024 May 01.