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Isomerization reaction dynamics and equilibrium at the liquid-vapor interface of water. A molecular-dynamics studyThe gauche-trans isomerization reaction of 1,2-dichloroethane at the liquid-vapor interface of water is studied using molecular-dynamics computer simulations. The solvent bulk and surface effects on the torsional potential of mean force and on barrier recrossing dynamics are computed. The isomerization reaction involves a large change in the electric dipole moment, and as a result the trans/gauche ratio is considerably affected by the transition from the bulk solvent to the surface. Reactive flux correlation function calculations of the reaction rate reveal that deviation from the transition-state theory due to barrier recrossing is greater at the surface than in the bulk water. This suggests that the system exhibits non-Rice-Ramsperger-Kassel-Marcus behavior due to the weak solvent-solute coupling at the water liquid-vapor interface.
Document ID
19930038213
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Benjamin, Ilan
(California Univ. Santa Cruz, United States)
Pohorille, Andrew
(California Univ., San Francisco; NASA, Ames Research Center Moffett Field, CA, United States)
Date Acquired
August 16, 2013
Publication Date
January 1, 1993
Publication Information
Publication: Journal of Chemical Physics
Volume: 98
Issue: 1
ISSN: 0021-9606
Subject Category
Inorganic And Physical Chemistry
Accession Number
93A22210
Funding Number(s)
CONTRACT_GRANT: NSF CHE-90-15106
CONTRACT_GRANT: NCA2-315
Distribution Limits
Public
Copyright
Other

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