Communication: An accurate full 15 dimensional permutationally invariant potential energy surface for the OH + CH4 → H2O + CH3 reaction
Author:
Affiliation:
1. School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, China
2. Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, USA
Funder
Hundred-Talent Foundation of Chongqing University
National Natural Science Foundation of China (NSFC)
U.S. Department of Energy (DOE)
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/am-pdf/10.1063/1.4937570
Reference40 articles.
1. Molecular potential-energy surfaces for chemical reaction dynamics
2. High-dimensional ab initio potential energy surfaces for reaction dynamics calculations
3. From ab Initio Potential Energy Surfaces to State-Resolved Reactivities: X + H2O ↔ HX + OH [X = F, Cl, and O(3P)] Reactions
4. A global potential energy surface for the H2 + OH ↔ H2O + H reaction using neural networks
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