期刊
JOURNAL OF CHEMICAL PHYSICS
卷 142, 期 20, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4921412
关键词
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资金
- Hundred-Talent Foundation of Chongqing University [0220001104420]
- National Natural Science Foundation of China [21133006, 21403104, 91221301]
- Ministry of Science and Technology [2013CB834601]
- U.S. Department of Energy [DE-FG02-05ER15694]
We report a permutationally invariant global potential energy surface (PES) for the H + CH4 system based on similar to 63 000 data points calculated at a high ab initio level (UCCSD(T)-F12a/AVTZ) using the recently proposed permutation invariant polynomial-neural network method. The small fitting error (5.1 meV) indicates a faithful representation of the ab initio points over a large configuration space. The rate coefficients calculated on the PES using tunneling corrected transition-state theory and quasi-classical trajectory are found to agree well with the available experimental and previous quantum dynamical results. The calculated total reaction probabilities (Jtot = 0) including the abstraction and exchange channels using the new potential by a reduced dimensional quantum dynamic method are essentially the same as those on the Xu-Chen-Zhang PES (C) 2015 AIP Publishing LLC.
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