title: Quantum and quasi-classical dynamics of the OH + CO → H + CO2 reaction on a new permutationally invariant neural network potential energy surface.
abstract: A permutationally invariant global potential energy surface for the HOCO system is reported by fitting a larger number of high-level ab initio points using the newly proposed permutation invariant polynomial-neural network method. The small fitting error (∼5 meV) indicates a faithful representation of the potential energy surface over a large configuration space. Full-dimensional quantum and quasi-classical trajectory studies of the title reaction were performed on this potential energy surface. While the results suggest that the differences between this and an earlier neural network fits are small, discrepancies with state-to-state experimental data remain significant.
authors: Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, USA.
authors: Jun
authors: J
authors: Li
authors: State key Laboratory of Molecular Reaction Dynamics and Center for Theoretical and Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Science, Dalian 116023, China.
authors: Jun
authors: J
authors: Chen
authors: State key Laboratory of Molecular Reaction Dynamics and Center for Theoretical and Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Science, Dalian 116023, China.
authors: Dong H
authors: DH
authors: Zhang
authors: Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, USA.
authors: Hua
authors: H
authors: Guo