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First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening (166 visite)

Avila Ferrer FJ, Cerezo J, Soto J, Improta R, Santoro F

Comput Theor Chem Elsevier (ISSN: 2210-271x), 2014 Jul 15; 1040-1041: 328-337.

Tipo di articolo: Journal Article,

Impact factor: 1.545

Impact factor a 5 anni: 1.431


Parole chiave: Absorption And Emission, Casscf And Caspt2 Calculations, Solvent Inhomogeneous Broadening, Td-Dft, Time-Independent And Time-Dependent Methods, Vibronic Spectra,

Url: Non disponibile.

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. © 2014 Elsevier B.V.
*** IBB - CNR ***

CNR-Consiglio Nazionale delle Ricerche, Istituto di Chimica dei Composti Organometallici (ICCOM-CNR), UOS di Pisa, Area della Ricerca, via G. Moruzzi 1, I-56124 Pisa, Italy

University of Málaga, Physical Chemistry, Faculty of Science, 29071 Málaga, Spain

Departamento de Química Física Universidad de Murcia, 30100 Murcia, Spain

University of M laga, Physical Chemistry, Faculty of Science, 29071 M laga, Spain

Departamento de Qu mica F sica Universidad de Murcia, 30100 Murcia, Spain
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Beck, M. H., J ckle, A., Worth, G. A., Meyer, H., The multiconfiguration time-dependent Hartree (MCTDH) method: a highly efficient algorithm for propagating wavepackets (2000) Phys. Rep., 324, pp. 2-105

Marini, A., Mu oz Losa, A., Pucci, A., Ruggeri, G., Mennucci, B., Which strategy for molecular probe design? An answer from the integration of spectroscopy and QM modeling (2010) Phys. Chem. Chem. Phys., 12, pp. 8999-9010

Jacquemin, D., Br mond, E., Planchat, A., Ciofini, I., Adamo, C., TD-DFT vibronic couplings in anthraquinones: from basis set and functional benchmarks to applications for industrial dyes (2011) J. Chem. Theor. Comp., 7, pp. 1882-1892

Avila Ferrer, F. J., Cerezo, J., Stendardo, E., Improta, R., Santoro, F., Insights for an accurate comparison of computational data to experimental absorption and emission spectra: beyond the vertical transition approximation (2013) J. Chem. Theor. Comp., 9, pp. 2072-2082

Tang, J., Lee, M. T., Lin, S. H., Effects of the Duschinsky mode-mixing mechanism on temperature dependence of electron transfer processes (2003) J. Chem. Phys., 119, p. 7188

Horng, M. L., Gardecki, J., Papazyan, A., Maroncelli, M., Subpicosecond measurements of polar solvation dynamics: coumarin 153 revisited (1995) J. Phys. Chem., 99, pp. 17311-17337

Matyushov, D. V., Newton, M. D., Understanding the optical band shape: coumarin-153 steady-state spectroscopy (2001) J. Phys. Chem. A, 105, pp. 8516-8532

P rez Lustres, J. L., Kovalenko, S., Mosquera, M., Senyushkina, T., Flasche, W., Ernsting, N. P., Ultrafast solvation of N-methyl-6-quinolone probes local IR spectrum (2005) Angew. Chem. Int. Ed., 44, pp. 5635-5639

Cerezo, J., Zu iga, J., Requena, A., vila Ferrer, F. J., Harmonic models in cartesian and internal coordinates to simulate the absorption spectra of carotenoids at finite temperatures (2013) J. Chem. Theor. Comp., 9, pp. 4947-4958

Marcus, R. A., Free energy of nonequilibrium polarization systems (1963) J. Chem. Phys., 39, pp. 1734-1740

Markham, J. J., Interaction of normal modes with electron traps (1959) Rev. Mod. Phys., 31, pp. 956-989

Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Scalmani, G., Fox, D. J., Gaussian09 Revision C. 3Barone, V., Bloino, J., Biczysko, M., Santoro, F., Fully integrated approach to compute vibrationally resolved optical spectra: from small molecules to macrosystems (2009) J. Chem. Theor. Comp., 5, pp. 540-554

Jankowiak, H. -C., Stuber, J. L., Berger, R., Vibronic transitions in large molecular systems: rigorous prescreening conditions for Franck-Condon factors (2007) J. Chem. Phys., 127, p. 234101

Karlstr m, G., Lindh, R., Malmqvist, P. -A., Roos, B. O., Ryde, U., Veryazov, V., Widmark, P. -O., Seijo, L., MOLCAS: a program package for computational chemistry (2003) Comp. Mat. Sci., 28, pp. 222-239

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7 Records (7 escludendo Abstract e Conferenze).
Impact factor totale: 24.052 (24.052 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 24.109 (24.109 escludendo Abstract e Conferenze).







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