Vibrationally excited intermolecular potential energy surfaces and the predicted near infrared overtone (vOH = 2 ← 0) spectra of a H2O

Vibrationally excited intermolecular potential energy surfaces and the predicted near infrared overtone (v_OH = 2 ← 0) spectra of a H₂O–Ne complex

Published:2022 Issue:21 Volume:24 Page:12937-12949
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Hou Dan¹²,Zhai Yu²^ORCID,Sun Ting-Ting¹,Zhang Xiao-Long³,Li Hui²^ORCID

Affiliation:

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

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

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

Abstract

Quantum mechanical average over rovibrational wavefunction based on a new intermolecular PES has been calculated to obtain molecular alignment for the H2O–Ne, which is in good agreement with the experimental overtone (vOH = 2 ← 0) 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/2022/CP/D2CP01407F

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