A neural network potential energy surface for the F + H2O ↔ HF + OH reaction and quantum dynamics study of the isotopic effect-Reference-Cited by-同舟云学术

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

Published:2021 Issue:14 Volume:23 Page:8809-8816
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Zhang Xiaoren¹²³⁴⁵,Chen Jun⁶⁷³⁸⁵^ORCID,Xu Xin¹²³⁴⁵,Liu Shu¹²³⁴⁵^ORCID,Zhang Dong H.¹²³⁴⁵

Affiliation:

1. State Key Laboratory of Molecular Reaction Dynamics

2. Dalian Institute of Chemical Physics

3. Chinese Academy of Sciences

4. Dalian 116023

5. P. R. China

6. State Key Laboratory of Structural Chemistry

7. Fujian Institute of Research on the Structure of Matter

8. Fuzhou 350002

Abstract

We report here a global and full dimensional neural network potential energy surface for the F + CH₄ reaction and investigate the isotopic effect on the total reaction probabilities using the time-dependent wave packet method.

Funder

Chinese Academy of Sciences

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP00641J

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