A neural network potential energy surface for the F + H2O ↔ HF + OH reaction and quantum dynamics study of the isotopic effect
A neural network potential energy surface for the F + H2O ↔ HF + OH reaction and quantum dynamics study of the isotopic effect
复制标题
F·H2O→HF·OH反应的神经网络势能面及同位素效应的量子动力学研究
DOI：
10.1039/d1cp00641j
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发表时间：
2021
影响因子：
3.3
通讯作者：
Zhang Dong H.
中科院分区：
文献类型：
--
作者：
Zhang Xiaoren;Chen Jun;Xu Xin;Liu Shu;Zhang Dong H.
基于全电子 CCSD(T)-F12a/cc-pCVTZ-F12 理论水平计算的~24 000 从头计算能量，使用神经网络方法构建了 F + H2O ↔ HF + OH 反应的全局势能面。考虑自旋轨道耦合影响的修正项也包含在分层方案中。使用随时间变化的波包方法研究了同位素对反应总反应概率的影响。
A global potential energy surface for the F + H2O ↔ HF + OH reaction has been constructed using the neural network method based on ∼24 000 ab initio energies calculated at the all-electron CCSD(T)-F12a/cc-pCVTZ-F12 level of theory. The correction term accounting for the influence of spin–orbit couplings has also been included with a hierarchical scheme. The isotopic effect on the total reaction probabilities of the reaction was investigated using the time-dependent wave packet method.