A full-dimensional electronic ground state potential energy surface for the hydrogen abstraction reaction F + HCl → HF + Cl is developed by using the permutation invariant polynomial neural network approach based on 6509 points computed at the level of CCSD(T)-F12a/AVTZ. Spin-orbit correction is also taken into account at the complete active space self-consistent field level. Theoretical thermal rate coefficients determined by the ring polymer molecular dynamics (RPMD) approach agree well with experiment, validating the accuracy of the PES. Kinetic isotope effect is also investigated.

中文翻译：

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精确势能面上F + HCl→HF + Cl反应的动力学研究

利用置换不变多项式神经网络方法，基于在CCSD（T）-F12a / AVTZ水平上计算的6509点，开发了用于氢提取反应F + HCl→HF + Cl的全维电子基态势能面。在完整的活动空间自洽场水平上也考虑了自旋轨道校正。由环聚合物分子动力学（RPMD）方法确定的理论热速率系数与实验吻合得很好，验证了PES的准确性。还研究了动力学同位素效应。