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dc.contributor.authorCaricato, Marco
dc.contributor.authorIngrosso, Francesca
dc.contributor.authorBenedetta, Mennucci
dc.contributor.authorTomasi, Jacopo
dc.date.accessioned2016-09-19T17:28:20Z
dc.date.available2016-09-19T17:28:20Z
dc.date.issued2005
dc.identifier.citationCaricato, M., Ingrosso, F., Mennucci, B., & Tomasi, J. (2005). A time-dependent polarizable continuum model: Theory and application. The Journal of chemical physics, 122(15), 154501.en_US
dc.identifier.urihttp://hdl.handle.net/1808/21548
dc.description.abstractThis work presents an extention of the polarizable continuum model to explicitly describe the time-dependent response of the solvent to a change in the solute charge distribution. Starting from an initial situation in which solute and solvent are in equilibrium, we are interested in modeling the time-dependent evolution of the solvent response, and consequently of the solute-solvent interaction, after a perturbation in this equilibrium situation has been switched on. The model introduces an explicit time-dependent treatment of the polarization by means of the linear-response theory. Two strategies are tested to account for this time dependence: the first one employs the Debye model for the dielectric relaxation, which assumes an exponential decay of the solvent polarization; the second one is based on a fitting of the experimental data of the solvent complex dielectric permittivity. The first approach is simpler and possibly less accurate but allows one to write an analytic expression of the equations. By contrast, the second approach is closer to the experimental evidence but it is limited to the availability of experimental data. The model is applied to the ionization process of N , N -dimethyl-aniline in both acetonitrile and water. The nonequilibrium free-energy profile is studied both as a function of the solvent relaxation coordinate and as a function of time. The solvent reorganization energy is evaluated as well.en_US
dc.publisherAIP Publishingen_US
dc.rightsThe following article appeared in Journal of Chemical Physics and may be found at http://scitation.aip.org/content/aip/journal/jcp/124/12/10.1063/1.2183309en_US
dc.titleA time-dependent polarizable continuum model: Theory and applicationen_US
dc.typeArticleen_US
kusw.kuauthorCaricato, Marco
kusw.kudepartmentChemistryen_US
dc.identifier.doi10.1063/1.1879952en_US
kusw.oaversionScholarly/refereed, publisher versionen_US
kusw.oapolicyThis item does not meet KU Open Access policy criteria.en_US
dc.rights.accessrightsopenAccess


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