In this talk, I will present some of our recent works on quantum dynamics studies of the F+H2O/CH4 reactions. Accurate potential energy surfaces have been constructed for these systems by using the Fundamental Invariant Neural Network (FI-NN) method based on extensive CCSD(T) ab initio calculations. Time-dependent wave packet method has been employed to study these reactions at the state-to-state level. Dynamics resonances and the effects of vibrational excitation on the reactions will be discussed.

Accurate potential energy surfaces and quantum dynamics for the F+H2O/CH4 reactions

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.