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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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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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container_title	The Journal of chemical physics
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creator	Zhang, Lulu Zhao, Juan Wang, Lifei Song, Yuzhi Meng, Qingtian Liu, Dong
description	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.
doi_str_mv	10.1063/5.0151560
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source	American Institute of Physics:Jisc Collections:Transitional Journals Agreement 2021-23 (Reading list); American Institute of Physics
subjects	Computation Configuration interaction Energy distribution Potential energy Rate constants Wave packets
title	Dynamics of C(3P) + OH(X 2Π) reaction on the new global HCO(X2A′) potential energy surface
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