Global potential energy surface for the ground state of H2O− and dynamics studies of the O− + H2 → H + OH− reaction

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics Pub Date : 2025-07-10 DOI:10.1016/j.chemphys.2025.112850

Limei Xu, Yanli Wang, Wentao Li

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引用次数: 0

Abstract

A new potential energy surface (PES) of the ground state (1² A′) of H₂O⁻ system is constructed using permutation invariant polynomial neural network based on 22,983 ab initio energy points. To improve the quality of PES, the Davidson correction was considered in the calculations and the basis sets were extrapolated to the complete basis set limit. The spectroscopic constants of the diatoms were obtained from the new PES and compared with available experimental values. The results indicate that present values are in good agreement with experimental data. The topographical properties of the new PES are also examined in detail. To further test the accuracy of PES, the dynamics calculations of the O⁻ + H₂ → H + OH⁻ reaction are performed. The reaction probabilities, integral cross sections and rate constants are calculated and compared with available theoretical and experimental values in the collision energy range from 0.01 to 1.0 eV.

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H2O−基态的全局势能面及O−+ H2→H + OH−反应的动力学研究

利用基于22,983个从头算能量点的置换不变多项式神经网络，构造了H2O−体系基态（12 A’）的新势能面（PES）。为了提高PES的质量，在计算中考虑了Davidson校正，并将基集外推到完整的基集极限。利用新PES得到了硅藻的光谱常数，并与已有的实验值进行了比较。结果表明，计算值与实验值吻合较好。并对新型聚醚砜的形貌特性进行了详细的研究。为了进一步验证PES的准确性，对O−+ H2→H + OH−反应进行了动力学计算。计算了碰撞能量在0.01 ~ 1.0 eV范围内的反应概率、积分截面和速率常数，并与已有的理论和实验值进行了比较。

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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.