Communication: An accurate full 15 dimensional permutationally invariant potential energy surface for the OH + CH4 → H2O + CH3 reaction
Communication: An accurate full 15 dimensional permutationally invariant potential energy surface for the OH + CH4 → H2O + CH3 reaction
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通讯：OH CH4 -> H2O CH3 反应的精确全 15 维排列不变势能面
DOI：
10.1063/1.4937570
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发表时间：
2015-12-14
影响因子：
4.4
通讯作者：
Guo, Hua
中科院分区：
文献类型：
--
作者：
Li, Jun;Guo, Hua
采用置换不变多项式-神经网络方法，在关联耦合簇单、双和微扰三重态水平上建立了OH + CH 4-> H2O + CH 3反应的全维势能面（PES）.总均方根拟合误差仅为3.9meV或0.09kcal/mol。结果表明，该PES再现了反应路径上沿着驻点的能量、几何构型和谐波频率，动力学和动力学计算结果与实验数据吻合较好。(C)2015 AIP Publishing LLC.
A globally accurate full-dimensional potential energy surface (PES) for the OH + CH4 -> H2O + CH3 reaction is developed using the permutation invariant polynomial-neural network approach based on similar to 135 000 points at the level of correlated coupled cluster singles, doubles, and perturbative triples level with the augmented correlation consistent polarized valence triple-zeta basis set. The total root mean square fitting error is only 3.9 meV or 0.09 kcal/mol. This PES is shown to reproduce energies, geometries, and harmonic frequencies of stationary points along the reaction path. Kinetic and dynamical calculations on the PES indicated a good agreement with the available experimental data. (C) 2015 AIP Publishing LLC.