A polarizable, charge transfer model of water using the drude oscillator

• Published in: Journal of computational chemistry Vol. 37; no. 22; pp. 2060 - 2066
• Main Author: Rick, Steven W.
• Format: Journal Article
• Language: English
• Published: United States Blackwell Publishing Ltd 15.08.2016; Wiley Subscription Services, Inc
• Subjects: charge transfer; Charged particles; Chemistry; Dielectrics; Fluids; force fields; molecular dynamics; polarizability; water; polarizability; molecular dynamics; water; charge transfer; force fields
• ISSN: 0192-8651; 1096-987X
• DOI: 10.1002/jcc.24426

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. A new model for water with charge transfer and polarization is developed and applied to the liquid. Including charge transfer 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.