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    A time-dependent polarizable continuum model: Theory and application

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    Caricato_2005.pdf (1023.Kb)
    Issue Date
    2005
    Author
    Caricato, Marco
    Ingrosso, Francesca
    Benedetta, Mennucci
    Tomasi, Jacopo
    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
    This 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.
    URI
    http://hdl.handle.net/1808/21548
    DOI
    https://doi.org/10.1063/1.1879952
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    • Chemistry Scholarly Works [626]
    Citation
    Caricato, 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.

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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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