An intramolecular vibrationally excited intermolecular potential energy surface and predicted 2OH overtone spectroscopy of H<sub>2</sub>O

An intramolecular vibrationally excited intermolecular potential energy surface and predicted 2OH overtone spectroscopy of H₂O–Kr

Published:2023 Issue:43 Volume:25 Page:29940-29950
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Zhang Xiao-Long¹^ORCID,Yang Shu-Bin¹,Hou Dan²,Li Hui³^ORCID

Affiliation:

1. The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai 264005, P. R. China

2. Key Laboratory of Chemical Utilization of Plant Resources of Nanchang, College of Chemistry and Materials, Jiangxi Agricultural University, Nanchang 330045, P. R. China

3. Institute of Theoretical Chemistry, College of Chemistry, Jilin University, 2519 Jiefang Road, Changchun 130023, P. R. China

Abstract

The potential energy surface for H2O–Kr which explicitly includes the intramolecular 2OH overtone state is presented, and the calculated infrared transitions are in good agreement with the experimental 2OH overtone spectroscopy.

Funder

National Natural Science Foundation of China

Natural Science Foundation of Shandong Province

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D3CP04126C

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