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dc.contributor.authorCaricato, Marco
dc.contributor.authorMennucci, Benedetta
dc.contributor.authorTomasi, Jacopo
dc.contributor.authorIngrosso, Francesca
dc.contributor.authorCammi, Roberto
dc.contributor.authorCorni, Stefano
dc.contributor.authorScalmani, Giovanni
dc.date.accessioned2016-09-19T17:18:55Z
dc.date.available2016-09-19T17:18:55Z
dc.date.issued2006
dc.identifier.citationCaricato, M., Mennucci, B., Tomasi, J., Ingrosso, F., Cammi, R., Corni, S., & Scalmani, G. (2006). Formation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time dependent density functional theory. The Journal of chemical physics, 124(12), 124520.en_US
dc.identifier.urihttp://hdl.handle.net/1808/21547
dc.description.abstractIn this paper a novel approach to study the formation and relaxation of excited states in solution is presented within the integral equation formalism version of the polarizable continuum model. Such an approach uses the excited state relaxed density matrix to correct the time dependent density functional theory excitation energies and it introduces a state-specific solvent response, which can be further generalized within a time dependent formalism. This generalization is based on the use of a complex dielectric permittivity as a function of the frequency, εˆ(ω). The approach is here presented in its theoretical formulation and applied to the various steps involved in the formation and relaxation of electronic excited states in solvated molecules. In particular, vertical excitations (and emissions), as well as time dependent Stokes shift and complete relaxation from vertical excited states back to ground state, can be obtained as different applications of the same theory. Numerical results on two molecular systems are reported to better illustrate the features of the model.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.titleFormation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time dependent density functional theoryen_US
dc.typeArticleen_US
kusw.kuauthorCaricato, Marco
kusw.kudepartmentChemistryen_US
dc.identifier.doi10.1063/1.2183309en_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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