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dc.contributor.authorBorgis, Daniel
Rossky, Peter J.
Turi, László
dc.date.accessioned 2017-05-23T19:32:18Z
dc.date.available 2017-05-23T19:32:18Z
dc.date.issued 2017
dc.identifier.citation Borgis, Daniel, Rossky, Peter J. and Turi, László. "Electronic Excited State Lifetimes of Anionic Water Clusters: Dependence on Charge Solvation Motif." The Journal of Physical Chemistry Letters, 8, no. 10 (2017) American Chemical Society: 2304-2309. http://dx.doi.org/10.1021/acs.jpclett.7b00555.
dc.identifier.urihttps://hdl.handle.net/1911/94355
dc.description.abstract An ongoing controversy about water cluster anions concerns the electron-binding motif, whether the charge center is localized at the surface or within the cluster interior. Here, mixed quantum-classical dynamics simulations have been carried out for a wide range of cluster sizes (n ≤ 1000) for (H2O)n– and (D2O)n–, based on a nonequilibrium first-order rate constant approach. The computed data are in good general agreement with time-resolved photoelectron imaging results (n ≤ 200). The analysis reveals that, for surface state electrons, the cluster size dependence of the excited state electronic energy gap and the magnitude of the nonadiabatic couplings have compensating influences on the excited state lifetimes: the excited state lifetime for surface states reaches a minimum for n ∼ 150 and then increases for larger clusters. It is concluded that the electron resides in a surface-localized motif in all of these measured clusters, dominating at least up to n = 200.
dc.language.iso eng
dc.publisher American Chemical Society
dc.rights This is an open access article published under an ACS AuthorChoiceᅠLicense, which permits copying and redistribution of the article or any adaptations for non-commercial purposes.
dc.rights.urihttp://pubs.acs.org/page/policy/authorchoice_termsofuse.html
dc.title Electronic Excited State Lifetimes of Anionic Water Clusters: Dependence on Charge Solvation Motif
dc.type Journal article
dc.citation.journalTitle The Journal of Physical Chemistry Letters
dc.citation.volumeNumber 8
dc.citation.issueNumber 10
dc.type.dcmi Text
dc.identifier.doihttp://dx.doi.org/10.1021/acs.jpclett.7b00555
dc.identifier.pmid 28475840
dc.type.publication publisher version
dc.citation.firstpage 2304
dc.citation.lastpage 2309


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