The energy landscape for solvent dynamics in electron transfer reactions: A minimalist model

dc.contributor.authorTanimura, Y.
dc.contributor.authorLeite, VBP
dc.contributor.authorOnuchic, J. N.
dc.contributor.institutionInst Mol Sci
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionUniv Calif San Diego
dc.date.accessioned2014-05-20T15:20:38Z
dc.date.available2014-05-20T15:20:38Z
dc.date.issued2002-08-01
dc.description.abstractEnergy fluctuations of a solute molecule embedded in a polar solvent are investigated to depict the energy landscape for solvation dynamics. The system is modeled by a charged molecule surrounded by two layers of solvent dipolar molecules with simple rotational dynamics. Individual solvent molecules are treated as simple dipoles that can point toward or away from the central charge (Ising spins). Single-spin-flip Monte Carlo kinetics simulations are carried out in a two-dimensional lattice for different central charges, radii of outer shell, and temperatures. By analyzing the density of states as a function of energy and temperatures, we have determined the existence of multiple freezing transitions. Each of them can be associated with the freezing of a different layer of the solvent. (C) 2002 American Institute of Physics.en
dc.description.affiliationInst Mol Sci, Aichi 4448585, Japan
dc.description.affiliationUniv Estadual Paulista, IBILCE, Dept Fis, BR-15054000 Sao Jose do Rio Preto, SP, Brazil
dc.description.affiliationUniv Calif San Diego, Dept Phys, La Jolla, CA 92093 USA
dc.description.affiliationUnespUniv Estadual Paulista, IBILCE, Dept Fis, BR-15054000 Sao Jose do Rio Preto, SP, Brazil
dc.format.extent2172-2179
dc.identifierhttp://dx.doi.org/10.1063/1.1488588
dc.identifier.citationJournal of Chemical Physics. Melville: Amer Inst Physics, v. 117, n. 5, p. 2172-2179, 2002.
dc.identifier.doi10.1063/1.1488588
dc.identifier.fileWOS000176874200029.pdf
dc.identifier.issn0021-9606
dc.identifier.lattes0500034174785796
dc.identifier.urihttp://hdl.handle.net/11449/31891
dc.identifier.wosWOS:000176874200029
dc.language.isoeng
dc.publisherAmerican Institute of Physics (AIP)
dc.relation.ispartofJournal of Chemical Physics
dc.relation.ispartofjcr2.843
dc.relation.ispartofsjr1,252
dc.rights.accessRightsAcesso restrito
dc.sourceWeb of Science
dc.titleThe energy landscape for solvent dynamics in electron transfer reactions: A minimalist modelen
dc.typeArtigo
dcterms.licensehttp://publishing.aip.org/authors/web-posting-guidelines
dcterms.rightsHolderAmer Inst Physics
unesp.author.lattes0500034174785796
unesp.author.orcid0000-0002-7913-054X[1]
unesp.campusUniversidade Estadual Paulista (Unesp), Instituto de Biociências Letras e Ciências Exatas, São José do Rio Pretopt

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