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The Effects of Charge Transfer Interactions on the Properties of Ice Ih

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Abstract

Potential models which include charge transfer are used to study ice/water coexistence properties and properties of the ice Ih phase. Two charge transfer models are used, one which is non-polarizable and one which is polarizable. These models transfer a discreet amount of charge for each hydrogen bond made and the net charge of a molecule is determined by the difference in the number of hydrogen bonds a molecule makes as a donor and as an acceptor. In ice Ih, this difference is very near zero and the net amount of charge transfer is correspondingly essentially zero. This differs from the amount of charge transfer in the liquid phase. The results for the polarizable charge transfer model confirm other studies that suggest the importance of polarizability in reproducing the high dielectric constant of ice Ih.

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  1. Department of Chemistry, University of New Orleans, New Orleans, LA, 70148, USA

    Yoo Jin Chung & Steven W. Rick

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  1. Yoo Jin Chung
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  2. Steven W. Rick
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Correspondence to Steven W. Rick.

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Chung, Y.J., Rick, S.W. The Effects of Charge Transfer Interactions on the Properties of Ice Ih. J Stat Phys 145, 355–364 (2011). https://doi.org/10.1007/s10955-011-0255-2

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