A new global potential energy surface (PES) for the ground (${\tilde{X}}^2{A}^{\prime }$) state of the Li + HF → LiF + H reactive system is constructed by fitting 12,399 points computed at the UCCSD(T)-F12b/aug-cc-pV5Z level of theory. The use of a neural network method helps to achieve a high-fidelity fit with a root mean square error of 0.88 meV. Quantum dynamics calculations with full Coriolis coupling on the new PES yield both differential and integral cross sections over a range of energy. In agreement with experiment, the product angular distribution depends sensitively on collision energy, but all with a forward bias. Moderate internal excitation is found in the LiF product. The energy dependence of the integral cross section is in reasonably good accord with the experimental excitation function, although some quantitative differences persist. This late-barrier reaction shows a dramatic vibrational enhancement of reactivity. The mode specificity is rationalized using the Sudden Vector Projection model.

地面的新全球势能面（PES）（${\tilde{X}}^{\mathrm{2个}}{\mathrm{一个}}^{\prime }$Li + HF→LiF + H反应体系的状态通过拟合在UCCSD（T）-F12b / aug-cc-pV5Z理论水平上计算的12,399个点来构建。使用神经网络方法有助于实现均方根误差为0.88 meV的高保真度拟合。在新的PES上通过完全科里奥利耦合进行量子动力学计算，可以得出在一定能量范围内的微分截面和积分截面。与实验一致，乘积角分布敏感地取决于碰撞能量，但都具有正向偏置。在LiF产品中发现了中等程度的内部激励。尽管仍然存在一些数量上的差异，但积分横截面的能量依赖性与实验激发函数相当吻合。这种后期阻滞反应显示出反应性的剧烈振动增强。