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On ion and molecular polarization of halides in water

Guàrdia, Elvira and Skarmoutsos, Ioannis and Masia, Marco (2009) On ion and molecular polarization of halides in water. Journal of Chemical Theory and Computation, Vol. 5 (6), p. 1449-1453. eISSN 1549-9626. Article.

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DOI: 10.1021/ct900096n

Abstract

The high polarizability of halide anions affects, in aqueous solutions, many phenomena ranging from hydrogen bond dynamics to water interfaces’ structure. In this Letter dipolar interactions of halides in water are investigated through Car-Parrinello Molecular Dynamics simulations. Contrary to previous studies, a different polarization of first and second hydration shell water molecules is found. The analysis hints that existing classical polarizable force fields lack a description of short-range interactions which causes an overestimation of polarization effects.

Item Type:Article
ID Code:3641
Status:Published
Refereed:Yes
Uncontrolled Keywords:Halide anions, high polarizability, hydrogen bond dynamics
Subjects:Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Divisions:002 Altri enti e centri di ricerca del Nord Sardegna > SLACS-Sardinian Laboratory for Computational Materials Science, Cagliari
002 Altri enti e centri di ricerca del Nord Sardegna > INSTM-Consorzio Interuniversitario Nazionale per la Scienza e la Tecnologia dei Materiali, Unità di ricerca di Sassari
001 Università di Sassari > 01 Dipartimenti > Chimica
Publisher:American Chemical Society
eISSN:1549-9626
Deposited On:26 Mar 2010 22:47

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