Observation of the Low‐Frequency Spectrum of the Water Trimer as a Sensitive Test of the Water‐Trimer Potential and the Dipole‐Moment Surface-Reference-Cited by-同舟云学术

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Observation of the Low‐Frequency Spectrum of the Water Trimer as a Sensitive Test of the Water‐Trimer Potential and the Dipole‐Moment Surface

Published:2020-05-28 Issue:28 Volume:59 Page:11399-11407
ISSN:1433-7851
Container-title:Angewandte Chemie International Edition
language:en
Short-container-title:Angew. Chem. Int. Ed.

Author:

Schwan Raffael¹,Qu Chen²,Mani Devendra¹,Pal Nitish¹,Schwaab Gerhard¹,Bowman Joel M.³^ORCID,Tschumper Gregory S.⁴^ORCID,Havenith Martina¹^ORCID

Affiliation:

1. Physical Chemistry II Department of Chemistry and Biochemistry Ruhr-Universität Bochum Bochum Germany

2. Department of Chemistry Biochemistry University of Maryland College Park MD 20742 USA

3. Cherry L. Emerson Center for Scientific Computations and Department of Chemistry Emory University Atlanta GA 30322 USA

4. Department of Chemistry and Biochemistry University of Mississippi University MS 38677 USA

Funder

Deutsche Forschungsgemeinschaft

National Aeronautics and Space Administration

Publisher

Wiley

Subject

General Chemistry,Catalysis

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/anie.202003851

Reference81 articles.

1. A ‘first principles’ potential energy surface for liquid water from VRT spectroscopy of water clusters

2. Predictions of the Properties of Water from First Principles

3. Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient

4. Development of a “First Principles” Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters

5. Development of a “First-Principles” Water Potential with Flexible Monomers. III. Liquid Phase Properties

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1. Tunneling splittings in the vibrationally excited states of water trimer;Physical Chemistry Chemical Physics;2024

2. Insight into the Binding of Argon to Cyclic Water Clusters from Symmetry-Adapted Perturbation Theory;International Journal of Molecular Sciences;2023-12-14

3. Hydration structure and dynamics, ultraviolet–visible and fluorescence spectra of caffeine in ambient liquid water. A combined classical molecular dynamics and quantum chemical study;Journal of Molecular Liquids;2023-12

4. Fluxional Hydrogen Bonds in Small Water Clusters (H2O)n (n = 2–6);Journal of Cluster Science;2023-10-17

5. HF trimer: 12D fully coupled quantum calculations of HF-stretch excited intramolecular and intermolecular vibrational states using contracted bases of intramolecular and intermolecular eigenstates;The Journal of Chemical Physics;2023-06-20

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