title: A global potential energy surface for the H2 + OH ↔ H2O + H reaction using neural networks.
abstract: A global potential energy surface for the H2 + OH ↔ H2O + H reaction has been constructed using the neural networks method based on ~17,000 ab initio energies calculated at UCCSD(T)-F12a/AVTZ level of theory. Time-dependent wave packet calculations showed that the new potential energy surface is very well converged with respect to the number of ab initio data points, as well as to the fitting process. Various tests revealed that the new surface is considerably more smooth and accurate than the existing YZCL2 and XXZ surfaces, representing the best available potential energy surface for the benchmark four-atom system. Equally importantly, the number of ab initio energies required to obtain the well converged potential energy surface is rather limited, indicating the neural network fitting is a powerful method to construct accurate potential energy surfaces for polyatomic reactions.
authors.affiliation: State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, People's Republic of China.
authors.forename: Jun
authors.initials: J
authors.lastname: Chen
authors.forename: Xin
authors.initials: X
authors.lastname: Xu
authors.forename: Xin
authors.initials: X
authors.lastname: Xu
authors.forename: Dong H
authors.initials: DH
authors.lastname: Zhang