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Title
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A novel approach simulating pressure on square ice clusters
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Author
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Abstract
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| The recent experimental discovery of square ice under pressure has motivated the present study of some purely planar cluster of N water molecules by quantum chemical methods. As a starting point, four H2O molecules in a square bonded by H-bonds were examined. In order to assess how such a low-lying planar isomer might tend to square ice' for an infinite sheet, we follow with N=16, 36 and 64 H2O clusters. Subsequently, the effect of pressure, simulated by the application of a quadrupolar field, on the structures of the different flakes as well as on the vibrational frequencies of the four-molecule cluster is studied. |
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Language
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English
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Source (journal)
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Physics and chemistry of liquids. - London
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Publication
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London
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2016
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ISSN
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0031-9104
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DOI
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10.1080/00319104.2015.1105191
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Volume/pages
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54
:2
(2016)
, p. 268-275
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ISI
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000367836900010
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Full text (Publisher's DOI)
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Full text (publisher's version - intranet only)
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