Publication
Title
A novel approach simulating pressure on square ice clusters
Author
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.
Language
English
Source (journal)
Physics and chemistry of liquids. - London
Publication
London : 2016
ISSN
0031-9104
Volume/pages
54:2(2016), p. 268-275
ISI
000367836900010
Full text (Publishers DOI)
Full text (publishers version - intranet only)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 16.02.2016
Last edited 27.03.2017
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