Ab Initio Potential Energy Surfaces and Quantum Dynamics for Polyatomic Bimolecular Reactions

• DOI: 10.1021/acs.jctc.8b00006
• Publication Date: 2018-03-26T21:40:07Z
• Authors: Bina Fu; Dong H. Zhang
• Keywords: 0103 physical sciences; 01 natural sciences

There has been great progress in the development of potential energy surfaces (PESs) and quantum dynamics calculations in the gas phase. The establishment of a fitting procedure for highly accurate PESs and new developments in quantum reactive scattering on reliable PESs allow accurate characterization of reaction dynamics beyond triatomic systems. This review will give the recent development in our group in constructing ab initio PESs based on neural networks and the time-dependent wave packet calculations for bimolecular reactions beyond three atoms. Bimolecular reactions of current interest to the community, namely, OH + H2, H + H2O, OH + CO, H + CH4, and Cl + CH4, are focused on. Quantum mechanical characterization of these reactions uncovers interesting dynamical phenomena with an unprecedented level of sophistication and has greatly advanced our understanding of polyatomic reaction dynamics.