Smooth landscape solvent dynamics in electron transfer reactions

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dc.contributor.authorLeite, Vitor Barbanti Pereira [UNESP]
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.date.accessioned2014-05-27T11:19:44Z
dc.date.available2014-05-27T11:19:44Z
dc.date.issued1999-05-22
dc.description.abstractSolvent effects play a major role in controlling electron-transfer reactions. The solvent dynamics happens on a very high-dimensional surface, and this complex landscape is populated by a large number of minima. A critical problem is to understand the conditions under which the solvent dynamics can be represented by a single collective reaction coordinate. When this unidimensional representation is valid, one recovers the successful Marcus theory. In this study the approach used in a previous work [V. B. P. Leite and J. N. Onuchic; J. Phys. Chem. 100, 7680 (1996)] is extended to treat a more realistic solvent model, which includes energy correlation. The dynamics takes place in a smooth and well behaved landscape. The single shell of solvent molecules around a cavity is described by a two-dimensional system with periodic boundary conditions with nearest neighbor interaction. It is shown how the polarization-dependent effects can be inferred. The existence of phase transitions depends on a factor y proportional to the contribution from the two parameters of the model. For the present model, γ suggests the existence of weak kinetic phase transitions, which are used in the analysis of solvent effects in charge-transfer reactions. © 1999 American Institute of Physics.en
dc.description.affiliationDepartamento de Física - IBILCE Universidade Estadual Paulista, Sao Jose do Rio Preto 15054-000, SP
dc.description.affiliationUnespDepartamento de Física - IBILCE Universidade Estadual Paulista, Sao Jose do Rio Preto 15054-000, SP
dc.format.extent10067-10075
dc.identifierhttp://dx.doi.org/10.1063/1.478880
dc.identifier.citationJournal of Chemical Physics, v. 110, n. 20, p. 10067-10075, 1999.
dc.identifier.doi10.1063/1.478880
dc.identifier.file2-s2.0-0005635678.pdf
dc.identifier.issn0021-9606
dc.identifier.lattes0500034174785796
dc.identifier.scopus2-s2.0-0005635678
dc.identifier.urihttp://hdl.handle.net/11449/65778
dc.identifier.wosWOS:000080367700032
dc.language.isoeng
dc.relation.ispartofJournal of Chemical Physics
dc.relation.ispartofjcr2.843
dc.relation.ispartofsjr1,252
dc.rights.accessRightsAcesso restrito
dc.sourceScopus
dc.titleSmooth landscape solvent dynamics in electron transfer reactionsen
dc.typeArtigo
dcterms.licensehttp://publishing.aip.org/authors/web-posting-guidelines
unesp.author.lattes0500034174785796
unesp.campusUniversidade Estadual Paulista (Unesp), Instituto de Biociências Letras e Ciências Exatas, São José do Rio Pretopt

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