Luque, F. J. ; Gadre, S. R. ; Bhadane, P. K. ; Orozco, Modesto (1995) The effect of hydration on the molecular charge distribution of cations: an ab initio SCRF study Chemical Physics Letters, 232 (5-6). pp. 509-517. ISSN 0009-2614
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Official URL: http://www.sciencedirect.com/science/article/pii/0...
Related URL: http://dx.doi.org/10.1016/0009-2614(94)01403-I
Abstract
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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 86931 |
| Deposited On: | 14 Mar 2012 07:55 |
| Last Modified: | 14 Mar 2012 07:55 |
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