DCl–H2O, HCl–D2O, and DCl–D2O Dimers: Inter- and Intramolecular Vibrational States and Frequency Shifts from Fully Coupled Quantum Calculations on a Full-Dimensional Neural Network Potential Energy Surface-Reference-Cited by-同舟云学术

DCl–H2O, HCl–D2O, and DCl–D2O Dimers: Inter- and Intramolecular Vibrational States and Frequency Shifts from Fully Coupled Quantum Calculations on a Full-Dimensional Neural Network Potential Energy Surface

Published:2021-07-15 Issue:29 Volume:125 Page:6437-6449
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Felker Peter M.¹^ORCID,Liu Yang²^ORCID,Li Jun²^ORCID,Bačić Zlatko³⁴^ORCID

Affiliation:

1. Department of Chemistry and Biochemistry, University of California, Los Angeles, Los Angeles, California 90095-1569, United States

2. School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 401331, China

3. Department of Chemistry, New York University, New York, New York 10003, United States

4. NYU-ECNU Center for Computational Chemistry at NYU Shanghai, 3663 Zhongshan Road North, Shanghai 200062, China

Funder

National Science Foundation

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.1c04662

Reference54 articles.

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

2. Acid Dissociation in HCl-Water Clusters is Temperature Dependent and Cannot be Detected Based on Dipole Moments

3. Identification and molecular geometry of a weakly bound dimer (H2O, HC1 in the gas phase by rotational spectroscopy

4. Rotational Spectra of the Less Common Isotopomers, Electric Dipole Moment and the Double Minimum Inversion Potential of H2O···HCl

5. A first glimpse at the acidic proton vibrations in HCl–water clusters via supersonic jet FTIR spectroscopy

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