Dynamics of C(3P) + OH(X 2Π) reaction on the new global HCO(X2A′) potential energy surface

A precise analytical potential energy surface (PES) of HCO(X2A′) is fitted from a great quantity of ab initio energy points computed with the multi-reference configuration interaction method and aug-cc-pV(Q/5)Z basis sets. The whole energy points extrapolated to the complete basis set limit are fitt...

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Bibliographic Details
Published in:The Journal of chemical physics 2023-06, Vol.158 (22)
Main Authors: Zhang, Lulu, Zhao, Juan, Wang, Lifei, Song, Yuzhi, Meng, Qingtian, Liu, Dong
Format: Article
Language:English
Subjects:
Computation
Configuration interaction
Energy distribution
Potential energy
Rate constants
Wave packets
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Summary:A precise analytical potential energy surface (PES) of HCO(X2A′) is fitted from a great quantity of ab initio energy points computed with the multi-reference configuration interaction method and aug-cc-pV(Q/5)Z basis sets. The whole energy points extrapolated to the complete basis set limit are fitted by the many-body expansion formula. The calculated topographic characteristics are analyzed and compared with the existing work to prove the precision of the present HCO(X2A′) PES. By utilizing the time-dependent wave packet and quasi-classical trajectory methods, the reaction probabilities, integral cross sections, and rate constants are computed. The results are compared in detail with the former results carried out on the other PES. Moreover, the provided information on stereodynamics leads to an in-depth understanding of the role of collision energy in product distribution.
ISSN:0021-9606
1089-7690
DOI:10.1063/5.0151560