Proton ordering energetics in ice phases

Gareth A. Tribello, Ben Slater

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37 Citations (Scopus)


Results from first-principles calculations on the subtle energetics of proton ordering in ice phases are shown only to depend on the electrostatic components of the total energy. Proton ordered ice phases can therefore be predicted using electronic structure methods or a tailored potential model. However, analysis of the electron density reveals that high order multipole components, up to hexadecapole, are needed to adequately capture total energy differences between proton ordered and disordered phases. This suggests that current potential models may be unable to reproduce the position of proton ordered ice phases in the phase diagram without extensions to describe high order electrostatics. (c) 2006 Elsevier B.V. All rights reserved.

Original languageEnglish
Pages (from-to)246-250
Number of pages5
JournalChemical Physics Letters
Issue number4-6
Publication statusPublished - 10 Jul 2006

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