Journal
COMPUTATIONAL AND THEORETICAL CHEMISTRY
Volume 1040, Issue -, Pages 328-337Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.comptc.2014.03.003
Keywords
Absorption and emission; Vibronic spectra; Time-independent and time-dependent methods; Solvent inhomogeneous broadening; TD-DFT; CASSCF and CASPT2 calculations
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Funding
- Italian MIUR [PRIN 2010-2011 2010ERFKXL]
- Marie Curie COFUND programme U-Mobility
- University of Malaga
- European Commission FP7 under GA [246550]
- Ministerio de Economia y Competitividad [CO-FUND2013-40259]
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We compute the line shape of absorption and emission electronic spectra of two different dyes, Coumarin C153 and N-methyl-6-Quinolinium betaine accounting for the vibronic structure, temperature effects and polar solvent inhomogeneous broadening, without using any phenomenological parameter. We exploit a number of recent developments including a time-dependent (TD) approach to the computation of vibronic spectra that provides fully converged line shapes at finite temperature accounting for both Duschinsky and Herzberg-Teller effects, and the state-specific (SS) implementation of Polarizable Continuum Model (PCM). This latter is adopted to compute the solvent reorganization energy connected to inhomogenoeus broadening. We compute the absorption and fluorescence spectra in the gas-phase, non-polar and polar solvents analyzing the relative importance of different sources of broadening. To this end we investigate the performance of TD Density Functional Theory, Complete Active Space Self Consistent Field (CASSCF) and Complete Active Space second-order Perturbation Theory (CASPT2) methods in the computation of inhomogeneous broadening. (C) 2014 Elsevier B.V. All rights reserved.
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