In this study, the kinetics of hydrogen abstraction reaction H + HCF → H + CF are studied using both tunneling-corrected transition state and quasi-classical trajectory methods on a newly developed global potential energy surface (PES). The PES is constructed by fitting 31 968 points at the level of UCCSD(T)-F12a/aug-cc-pVTZ using the permutation invariant polynomial-neural network method. The thermal rate coefficients determined for both the forward and reverse reactions exhibit satisfactory agreement with the experimental observations, affirming the accuracy of the potential energy surface. In addition, an investigation into the kinetic isotope effects on the reverse reaction is carried out by substituting H with D. These findings collectively serve as explicit evidence that quantum tunnelling plays a significant role, even under elevated temperature conditions.

中文翻译：

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基于从头计算的 H + HCF3 反应势能表面和动力学研究

在本研究中，在新开发的全局势能面（PES）上使用隧道校正过渡态和准经典轨迹方法研究了夺氢反应 H + HCF → H + CF 的动力学。PES 是通过使用排列不变多项式神经网络方法在 UCCSD(T)-F12a/aug-cc-pVTZ 级别拟合 31 968 个点来构建的。正向和逆向反应确定的热速率系数与实验观察结果吻合良好，证实了势能面的准确性。此外，通过用 D 取代 H 来研究动力学同位素对逆反应的影响。这些发现共同作为明确的证据，证明量子隧道效应即使在高温条件下也发挥着重要作用。