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Lookup NU author(s): Dr Ian Cooper
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The water hexamer has been studied with a classical water-water interaction potential and by quantum calculation at both RHF and MP2 levels. The influence of a virtual metal surface on (H2O)6 has been modeled through geometry constraints on the cluster. Additional data on (H2O)2 and (H2O)3 are presented to assist the interpretation of the results obtained for the hexamer. These calculations suggest that water molecules in the first layer with their hydrogens pointing away from the surface ('flip up') only occur for a small range of values of surface lattice constants. In all other cases, the dipole moment of the water molecules is found to lie nearly parallel to the metal surface. © 2001 American Chemical Society.
Author(s): Lankau T, Cooper IL
Publication type: Article
Publication status: Published
Journal: Journal of Physical Chemistry A
Year: 2001
Volume: 105
Issue: 16
Pages: 4084-4095
ISSN (print): 1089-5639
ISSN (electronic): 1520-5215
Publisher: American Chemical Society
URL: http://dx.doi.org/10.1021/jp0035986
DOI: 10.1021/jp0035986
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