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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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.
|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|
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Technical Comment on “Does the Hydrated Electron Occupy a Cavity?” [Science 329, 65, (2010)]. (deposited 30 Mar 2012 19:37)
- Comment on “Does the Hydrated Electron Occupy a Cavity?” [Science 329, 65, (2010)]. (deposited 10 Apr 2012 12:30) [Currently Displayed]
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