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Molecular polarization in water chains

Hermansson, Kersti, Alfredsson, Maria (1999) Molecular polarization in water chains. Journal of Chemical Physics, 111 (5). pp. 1993-2000. ISSN 0021-9606. (doi:10.1063/1.479468) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) (KAR id:26093)

The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided.
Official URL:
http://dx.doi.org/10.1063/1.479468

Abstract

Molecular dipole moments, charges, and difference electron densities have been calculated from Hartree-Fock calculations for each individual

molecule along geometry-optimized water chains with

n=1,...,12,infinity. The complementarity of the three properties is

discussed. Although yielding rather different aspects of the

polarization they all show that the polarization converges much faster

for the molecules at the ends of the chains compared to the middle.

Moreover, the middle molecules in the long chains acquire an induced

dipole moment about twice as large as those at the ends. An electron

charge transfer along the chains leaves only the central water

molecules neutral, and creates an additional contribution to the net

system dipole, a phenomenon which should arise also in small real

finite clusters and chains. (C) 1999 American Institute of Physics.

[S0021-9606(99)51324-X].

Item Type: Article
DOI/Identification number: 10.1063/1.479468
Subjects: Q Science > QD Chemistry
Divisions: Divisions > Division of Natural Sciences > Physics and Astronomy
Depositing User: Maria Alfredsson
Date Deposited: 04 Dec 2010 23:57 UTC
Last Modified: 16 Nov 2021 10:04 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/26093 (The current URI for this page, for reference purposes)

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