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A polarizable, charge transfer model of water using the drude oscillator
Author(s) -
Rick Steven W.
Publication year - 2016
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24426
Subject(s) - polarizability , drude model , dielectric , redistribution (election) , liquid water , charge (physics) , polarization (electrochemistry) , chemical physics , water model , charge density , chemistry , materials science , molecular physics , condensed matter physics , physics , computational chemistry , thermodynamics , quantum mechanics , molecule , molecular dynamics , organic chemistry , optoelectronics , politics , political science , law
The transfer of small amounts of charge between neighboring particles can be a significant part of interactions among particles. A model is developed for treating charge transfer (CT) combined with the Drude model for polarizability to create an efficient model for liquid water which includes both CT and polarizability. The model is shown to be accurate for a variety of liquid properties, including the density as a function of temperature and the dielectric constant. A new model for water with CT and polarization is developed and applied to the liquid. The inclusion of CT increases the accuracy of many properties, like the density as a function of temperature, indicating the importance of charge redistribution as induced by other particles. © 2016 Wiley Periodicals, Inc.