The nonadditive intermolecular potential for water revised

Journal Article · Sat Aug 15 04:00:00 EDT 1992 · Journal of Chemical Physics; (United States)

DOI:https://doi.org/10.1063/1.463054· OSTI ID:7183001

Dang, L X ^[1]

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1. Molecular Theory, Modeling and Simulation, Molecular Science Research Center, Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352 (United States)

The results of an improved version of a nonadditive intermolecular model for water that explicitly includes the nonadditive polarization energy are reported. The original polarizable water potential model (POL1), upon which the improved version is based, was developed by Caldwell, Dang, and Kollman (J. Am. Soc. Chem. {bold 112}, 9144 (1990)). To improve the POL1 model, we developed a new set of atomic polarizabilities that reproduce the experimental molecular polarizability for water using the atom--dipole interaction model (Applequist, Carl, and Fung (J. Am. Soc. Chem. {bold 94}, 2952 (1972))). Using the new atomic polarizabilities, we optimized the Lennard-Jones parameters for O--O interactions to improve the model. As expected, the new model has improved the radial distribution functions and the average potential energy for liquid water as well as the density and the average total dipole moment. The model is then used to compute the binding energies of Cs{sup +}--water clusters. Without the need for three-body forces (ion--water--water interaction), the agreement between the results of molecular-dynamics simulations and experimental energies of cluster formation is very good.

• DOE Contract Number: AC06-76RL01830
• OSTI ID: 7183001
• Journal Information: Journal of Chemical Physics; (United States), Journal Name: Journal of Chemical Physics; (United States) Vol. 97:4; ISSN JCPSA; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201 -- Chemical & Physicochemical Properties
664500* -- Special Atoms & Molecules-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
BINDING ENERGY
CESIUM IONS
CHARGED PARTICLES
ELECTRICAL PROPERTIES
ENERGY
HYDROGEN COMPOUNDS
INTERMOLECULAR FORCES
IONS
LENNARD-JONES POTENTIAL
OXYGEN COMPOUNDS
PHYSICAL PROPERTIES
POLARIZABILITY
POLARIZATION
POTENTIALS
WATER