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Polarization damping in halide-water dimers

Masia, Marco and Probst, Michael and Rey, Rossend (2006) Polarization damping in halide-water dimers. Chemical Physics Letters, Vol. 420 (1-3), p. 267-270. ISSN 0009-2614. Article.

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DOI: 10.1016/j.cplett.2005.12.080

Abstract

High level ab initio calculations show that the self-induced dipole moment of a halide-water dimer deviates from the usually employed point dipole model, with a substantial nonlinear damping at separations corresponding to the first hydration shell. The total dipole moment is rather similar along the halide series, with the maximum value decreasing as anionic polarizability increases. A new implementation of the Thole damping method satisfactorily reproduces the dipole moment at all separations for the most probable configurations.

Item Type:Article
ID Code:3624
Status:Published
Refereed:Yes
Uncontrolled Keywords:Self-induced dipole moment, halide-water dimers, nonlinear damping, Thole damping method
Subjects:Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Divisions:001 Università di Sassari > 01 Dipartimenti > Chimica
Publisher:Elsevier Science
ISSN:0009-2614
Deposited On:22 Mar 2010 19:16

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