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The effect of hydration on the molecular charge distribution of cations. An ab initio SCRF study

โœ Scribed by F.J. Luque; S.R. Gadre; P.K. Bhadane; Modesto Orozco

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
660 KB
Volume
232
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

A theoretical study of the changes in the charge distribution of a series of small cations due to the polarization effect of water is presented. The results, which are obtained from high-level ab initio self-consistent reaction field calculations, show the complexity of the solvent effect on the electron distribution of cations. The polarization effect of water on the charge redistribution for cations is smaller than that for anions and neutral molecules, but it is still significant for some systems.

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