Full-dimensional quantum studies of vibrational energy transfer dynamics between H<sub>2</sub>O and Ar: theory assessing experiment-Reference-Cited by-同舟云学术

Full-dimensional quantum studies of vibrational energy transfer dynamics between H₂O and Ar: theory assessing experiment

Published:2022 Issue:22 Volume:24 Page:13542-13549
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Yang Dongzheng¹^ORCID,Liu Lu²,Xie Daiqian²^ORCID,Guo Hua¹^ORCID

Affiliation:

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

2. Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing, 210093, China

Abstract

We report the first full-dimensional quantum mechanical calculations of the ro-vibrational inelastic scattering dynamics between water molecules and argon atoms on an accurate potential energy surface, using a recently developed time-independent quantum method based on the close-coupling approach.

Funder

U.S. Department of Energy

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/D2CP01230H

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2. Microcanonical Rate Constants for Unimolecular Reactions in the Low-Pressure Limit