Browse by author
Lookup NU author(s): Dr Ian Cooper
Full text for this publication is not currently held within this repository. Alternative links are provided below where available.
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
ISSN (print): 1089-5639
ISSN (electronic): 1520-5215
Publisher: American Chemical Society
Altmetrics provided by Altmetric