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Issue 38, 2011
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Computing the inhomogeneous broadening of electronic transitions in solution: a first-principle quantum mechanical approach

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Abstract

Starting from Marcus's relationship connecting the inhomogeneous broadening with the solvent reorganization energy and exploiting recent state-specific developments in PCM/TD-DFT calculations, we propose a procedure to estimate the polar broadening of optical transitions. When applied to two representative molecular probes, coumarin C153 and 4-aminophthalimide, in different solvents, our approach provides for the polar broadening values fully consistent with the experimental ones. Thanks to these achievements, for the first time fully ab initio vibrationally resolved absorption spectra in solution are computed, obtaining spectra for coumarin C153 in remarkable agreement with experiments.

Graphical abstract: Computing the inhomogeneous broadening of electronic transitions in solution: a first-principle quantum mechanical approach

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Publication details

The article was received on 28 Jun 2011, accepted on 04 Aug 2011 and first published on 30 Aug 2011


Article type: Communication
DOI: 10.1039/C1CP22115A
Citation: Phys. Chem. Chem. Phys., 2011,13, 17007-17012
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    Computing the inhomogeneous broadening of electronic transitions in solution: a first-principle quantum mechanical approach

    F. J. A. Ferrer, R. Improta, F. Santoro and V. Barone, Phys. Chem. Chem. Phys., 2011, 13, 17007
    DOI: 10.1039/C1CP22115A

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