Issue 14, 2021

A neural network potential energy surface for the F + H2O ↔ HF + OH reaction and quantum dynamics study of the isotopic effect

Abstract

A global potential energy surface for the F + H2O ↔ HF + OH reaction has been constructed using the neural network method based on ∼24 000 ab initio energies calculated at the all-electron CCSD(T)-F12a/cc-pCVTZ-F12 level of theory. The correction term accounting for the influence of spin–orbit couplings has also been included with a hierarchical scheme. The isotopic effect on the total reaction probabilities of the reaction was investigated using the time-dependent wave packet method.

Graphical abstract: A neural network potential energy surface for the F + H2O ↔ HF + OH reaction and quantum dynamics study of the isotopic effect

Article information

Article type
Paper
Submitted
10 2 2021
Accepted
16 3 2021
First published
17 3 2021

Phys. Chem. Chem. Phys., 2021,23, 8809-8816

A neural network potential energy surface for the F + H2O ↔ HF + OH reaction and quantum dynamics study of the isotopic effect

X. Zhang, J. Chen, X. Xu, S. Liu and D. H. Zhang, Phys. Chem. Chem. Phys., 2021, 23, 8809 DOI: 10.1039/D1CP00641J

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