Coupled QM/MM Molecular Dynamics Simulations of HCl Interacting with Ice Surfaces and Water Clusters − Evidence of Rapid Ionization
- 1 June 2000
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 104 (24) , 5787-5798
- https://doi.org/10.1021/jp0012698
Abstract
No abstract availableKeywords
This publication has 84 references indexed in Scilit:
- Ab Initio Monte Carlo Simulated Annealing Study of HCl(H2O)n (n = 3, 4) ClustersThe Journal of Physical Chemistry A, 1999
- Structures and stability of hydrated clusters of hydrogen chloride, HCl(H2O)n, n=1–5The Journal of Chemical Physics, 1998
- Ab initio study of HCl and HF interaction with crystalline ice. I. Physical adsorptionThe Journal of Chemical Physics, 1998
- Unit cells for the simulation of hexagonal iceThe Journal of Chemical Physics, 1997
- Polar Clouds and Sulfate AerosolsScience, 1996
- Kinetics of the Proton Transfer in X···(H2O)4 Clusters (X = H2O, NH3, H2S, and HCl): Evidence of a Concerted MechanismThe Journal of Physical Chemistry, 1996
- Interaction of HCl with crystalline and amorphous ice: Implications for the mechanisms of ice‐catalyzed reactionsGeophysical Research Letters, 1995
- Diode laser absorption spectroscopy of D3O+: Determination of the equilibrium structure and potential function of the oxonium ionThe Journal of Chemical Physics, 1985
- Molecular dynamics with coupling to an external bathThe Journal of Chemical Physics, 1984
- Comparison of simple potential functions for simulating liquid waterThe Journal of Chemical Physics, 1983