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

被引：1
|
作者：
Zhang, Lulu [1 ]
Zhao, Juan [1 ]
Wang, Lifei [1 ]
Song, Yuzhi [2 ]
Meng, Qingtian [2 ]
Liu, Dong [1 ]
机构：
[1] Shandong Jiaotong Univ, Sch Sci, Jinan 250357, Peoples R China
[2] Shandong Normal Univ, Sch Phys & Elect, Jinan 250358, Peoples R China
来源：
JOURNAL OF CHEMICAL PHYSICS | 2023年 / 158卷 / 22期
基金：
中国国家自然科学基金;
关键词：
POTENTIAL-ENERGY SURFACE; CORRELATED MOLECULAR CALCULATIONS; PRODUCT ROTATIONAL POLARIZATION; GAUSSIAN-BASIS SETS; AB-INITIO; WAVE-PACKET; UNIMOLECULAR DISSOCIATION; RESONANCE ENERGIES; RATE-CONSTANT; HCO;
D O I：
10.1063/5.0151560
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A precise analytical potential energy surface (PES) of HCO(X(2)A') 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(X(2)A') 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.
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页数：14
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