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Consistent dielectric properties of the simple point charge and extended simple point charge water models at 277 and 300 K (1994)

Smith, Paul E. ; van Gunsteren, Wilfred F.

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 100 (1994), S. 3169-3174

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: The dielectric constants (ε) of the simple point charge (SPC) and extended simple point charge (SPC/E) models of liquid water have been determined at 277 and 300 K using a reaction field (εRF) treatment for the long-range electrostatic interaction. Consistent dielectric constants are obtained by using statistical mechanical perturbation theory, such that the properties of the system correspond to εRF=ε, and are therefore representative of a true infinite system. The dielectric constants of SPC were determined to be 55.8 and 54.0 at 277 and 300 K, respectively, while the dielectric constants of SPC/E were 68.5 and 62.3 at 277 and 300 K, respectively.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.466407

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