Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 143, Issue 22, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4937570
Keywords
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Funding
- Hundred-Talent Foundation of Chongqing University [0220001104420]
- National Natural Science Foundation of China [21573027]
- U.S. Department of Energy [DE-F002-05ER15694]
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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.
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