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Estimating chloride polarizability in a water solution

Masia, Marco (2013) Estimating chloride polarizability in a water solution. The Journal of Physical Chemistry. A, Vol. 117 (15), p. 3221-3226. eISSN 1520-5215. Article.

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DOI: 10.1021/jp400304g

Abstract

The evaluation of the hydrated chloride anion polarizability is hereby addressed by using density functional theory based calculations in the condensed phase. In this study, the quantum probability associated with maximally localized Wannier functions is included to account for the spatial extent of the electronic density. It is shown that the anion polarizability is not appreciably influenced upon solvation. The method could be applied to systems where the quantum state is separable; issues related to system size dependence and about its applicability to other systems are discussed.

Item Type:Article
ID Code:8869
Status:Published
Refereed:Yes
Uncontrolled Keywords:Anion polarizability, quantum probability, Wannier functions
Subjects:Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Divisions:002 Altri enti e centri di ricerca del Nord Sardegna > CNR-Consiglio Nazionale delle Ricerche
001 Università di Sassari > 01-a Nuovi Dipartimenti dal 2012 > Chimica e Farmacia
Publisher:American Chemical Society
eISSN:1520-5215
Deposited On:12 Apr 2013 10:41

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