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 févr. 2021
Accepted
16 mars 2021
First published
17 mars 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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