Global diabatic potential energy surfaces of the C2H system and dynamics studies of the C(3P) + CH → C2(X1Σ + g, a3Π) + H reaction

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics Pub Date : 2025-02-05 DOI:10.1016/j.chemphys.2025.112636

Jieyun Wang, Yuhui Dong, Ziliang Zhu, Wentao Li

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引用次数: 0

Abstract

Using 11,453 high-level ab initio energy points, the diabatic potential energy surfaces (PESs) between the 1² A' and 2² A' states of the C₂H system were successfully constructed. In the ab initio calculations, the AVQZ basis set and the multi-reference configuration interaction method were adopted. It was found that there is a conical intersection in the collinear configuration. Based on this feature, a designed function and combined with the neural network method were used to construct the diabatic PESs. In addition, the topographic characteristics of the diabatic PESs were described in detail. To further evaluate the constructed diabatic PES, the C(³P) + CH → C₂(X¹Σ + g, a³Π) + H reaction was studied using quantum method. Several dynamical results were reported and compared with previous studies. The reasonable dynamical results suggest that the diabatic PESs constructed in this paper is suitable for varieties of dynamical studies of the C₂H system.

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来源期刊

Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

4.30%

发文量

278

审稿时长

39 days

期刊介绍： Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.