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    Formation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time dependent density functional theory

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    Caricato_2006.pdf (831.1Kb)
    Issue Date
    2006
    Author
    Caricato, Marco
    Mennucci, Benedetta
    Tomasi, Jacopo
    Ingrosso, Francesca
    Cammi, Roberto
    Corni, Stefano
    Scalmani, Giovanni
    Publisher
    AIP Publishing
    Type
    Article
    Article Version
    Scholarly/refereed, publisher version
    Rights
    The following article appeared in Journal of Chemical Physics and may be found at http://scitation.aip.org/content/aip/journal/jcp/124/12/10.1063/1.2183309
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    Abstract
    In 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.
    URI
    http://hdl.handle.net/1808/21547
    DOI
    https://doi.org/10.1063/1.2183309
    Collections
    • Chemistry Scholarly Works [553]
    Citation
    Caricato, 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.

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    KU Libraries
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    Lawrence, KS 66045
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    Contact KU ScholarWorks
    785-864-8983
    KU Libraries
    1425 Jayhawk Blvd
    Lawrence, KS 66045
    785-864-8983

    KU Libraries
    1425 Jayhawk Blvd
    Lawrence, KS 66045
    Image Credits
     

     

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