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 fev 2021
Accepted
16 mar 2021
First published
17 mar 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

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements