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Comment on “Does the Hydrated Electron Occupy a Cavity?” [Science 329, 65, (2010)]

Túri, László and Madarász, Ádám (2011) Comment on “Does the Hydrated Electron Occupy a Cavity?” [Science 329, 65, (2010)]. Science, 331 (6023). p. 1387. ISSN 0036-8075 (print) 1095-9203 (online)

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Abstract

Exact quantum mechanical calculations examining a recently implemented pseudopotential show that the results reported by Larsen et al. are based on a model that contains inaccuracies. We illustrate that, in contrast to the model used, the true electron-water interaction is repulsive in the region relevant to the reported extended electron distribution, consistent with the cavity model. The reported simulated properties of the hydrated electron are shown to be very sensitive to this problem.

Item Type: Article
Subjects: Q Science / természettudomány > QD Chemistry / kémia > QD02 Physical chemistry / fizikai kémia
Depositing User: Dr. Túri László
Date Deposited: 10 Apr 2012 12:30
Last Modified: 31 Aug 2012 08:01
URI: http://real.mtak.hu/id/eprint/2937

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