The effects of charge transfer on the properties of liquid water
- Department of Chemistry, University of New Orleans, New Orleans, Louisiana 70148 (United States)
A method for treating charge transfer interactions in classical potential models is developed and applied to water. In this method, a discrete amount of charge is transferred for each hydrogen bond formed. It is designed to be simple to implement, to be applicable to a variety of potential models, and to satisfy various physical requirements. The method does not transfer charge at large intramolecular distances, it does not result in a conductive liquid, and it can be easily parameterized to give the correct amount of charge transfer. Two charge transfer models are developed for a polarizable and a non-polarizable potential. The models reproduce many of the properties of liquid water, including the structure, the diffusion constant, and thermodynamic properties over a range of temperatures.
- OSTI ID:
- 21560241
- Journal Information:
- Journal of Chemical Physics, Vol. 134, Issue 18; Other Information: DOI: 10.1063/1.3589419; (c) 2011 American Institute of Physics; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
SUPERCONDUCTIVITY AND SUPERFLUIDITY
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
CHARGE EXCHANGE
DIFFUSION
DISTANCE
HYDROGEN
INTERACTIONS
LIQUIDS
POTENTIALS
SPECIFIC HEAT
THERMAL EXPANSION
WATER
ELEMENTS
EXPANSION
FLUIDS
HYDROGEN COMPOUNDS
NONMETALS
OXYGEN COMPOUNDS
PHYSICAL PROPERTIES
THERMODYNAMIC PROPERTIES