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A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH4 system.
- Source :
-
The Journal of chemical physics [J Chem Phys] 2015 May 28; Vol. 142 (20), pp. 204302. - Publication Year :
- 2015
-
Abstract
- We report a permutationally invariant global potential energy surface (PES) for the H + CH4 system based on ∼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 [Chin. J. Chem. Phys. 27, 373 (2014)].
Details
- Language :
- English
- ISSN :
- 1089-7690
- Volume :
- 142
- Issue :
- 20
- Database :
- MEDLINE
- Journal :
- The Journal of chemical physics
- Publication Type :
- Academic Journal
- Accession number :
- 26026442
- Full Text :
- https://doi.org/10.1063/1.4921412