An accurate full-dimensional H<sub>4</sub>O potential energy surface and dynamics of an exchange reaction-Reference-Cited by-同舟云学术

An accurate full-dimensional H₄O potential energy surface and dynamics of an exchange reaction

Published:2022 Issue:44 Volume:24 Page:27548-27557
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Li Jia¹^ORCID,Liu Yang¹²^ORCID,Guo Hua³^ORCID,Li Jun¹^ORCID

Affiliation:

1. School of Chemistry and Chemical Engineering & Chongqing Key Laboratory of Theoretical and Computational Chemistry, Chongqing University, Chongqing 401331, China

2. State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, 116023, China

3. Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico, 87131, USA

Abstract

A machine learned accurate full-dimensional potential energy surface of the H2 + H2O system is developed for a reliable description of collision-induced dissociations and the exchange reaction with a four-center transition state.

Funder

Venture and Innovation Support Program for Chongqing Overseas Returnees

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/2022/CP/D2CP04521D

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