Tracking Hydronium/Water Stretches in Magic H3O+(H2O)20 Clusters through High-level Quantum VSCF/VCI Calculations
Author:
Affiliation:
1. Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322, United States
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.9b11983
Reference48 articles.
1. Concerted Hydrogen-Bond Dynamics in the Transport Mechanism of the Hydrated Proton: A First-Principles Molecular Dynamics Study
2. Ultrafast 2D IR spectroscopy of the excess proton in liquid water
3. Protons and Hydroxide Ions in Aqueous Systems
4. Large-amplitude transfer motion of hydrated excess protons mapped by ultrafast 2D IR spectroscopy
5. Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer
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