HCl–H2O dimer: an accurate full-dimensional potential energy surface and fully coupled quantum calculations of intra- and intermolecular vibrational states and frequency shifts-Reference-Cited by-同舟云学术

HCl–H2O dimer: an accurate full-dimensional potential energy surface and fully coupled quantum calculations of intra- and intermolecular vibrational states and frequency shifts

Published:2021 Issue:12 Volume:23 Page:7101-7114
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Liu Yang¹²³⁴^ORCID,Li Jun¹²³⁴^ORCID,Felker Peter M.⁵⁶⁷⁸^ORCID,Bačić Zlatko⁹¹⁰¹¹⁸¹²^ORCID

Affiliation:

1. School of Chemistry and Chemical Engineering

2. Chongqing University

3. Chongqing 401331

4. China

5. Department of Chemistry and Biochemistry

6. University of California

7. Los Angeles

8. USA

9. Department of Chemistry

10. New York University

11. New York

12. NYU-ECNU Center for Computational Chemistry at NYU Shanghai

Abstract

The present work reports a new full-dimensional potential energy surface (PES) of the HCl–H₂O dimer, and the first fully coupled 9D quantum calculations of the intra- and intermolecular vibrational states of the complex, utilizing this PES.

Funder

National Science Foundation

National Natural Science Foundation of China

Natural Science Foundation of Chongqing

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/D1CP00865J

Reference61 articles.

1. Energetics and Predissociation Dynamics of Small Water, HCl, and Mixed HCl–Water Clusters