Title
A novel approach simulating pressure on square ice clustersA novel approach simulating pressure on square ice clusters
Author
Faculty/Department
Faculty of Sciences. Chemistry
Faculty of Sciences. Physics
Research group
Structural chemistry group
Department of Physics
Publication type
article
Publication
London,
Subject
Physics
Chemistry
Source (journal)
Physics and chemistry of liquids. - London
Volume/pages
54(2016):2, p. 268-275
ISSN
0031-9104
ISI
000367836900010
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
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.
E-info
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https://repository.uantwerpen.be/docman/iruaauth/70ab14/131120.pdf
Handle