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Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution (85 visite)

Santoro F, Improta R, Lami A, Bloino J, Barone V

J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Feb 28; 126(8): 084509-084509.

Tipo di articolo: Abstract, Conference,

Impact factor: 3.044

Impact factor a 5 anni: 3.043


Parole chiave: Absorption Spectra, Condensation Reactions, Continuum Mechanics, Cyclohexane, Ethanol, Mathematical Models, Phosphorescence, Vibrational Spectra, Coumarin, Gas Phase, Optical Spectra, Polarizable Continuum Model, Integral Equations,

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-33847615576&partnerID=40&md5=eafa5fffb33f4decd53aa715482275e5

The authors present a new method for the computation of vibrationally resolved optical spectra of large molecules, including the Duschinsky [Acta Physicochim. URSS 7, 551 (1937)] rotation of the normal modes. The method automatically selects the relevant vibronic contributions to the spectrum, independent of their frequency, and it is able to provide fully converged spectra with a quite modest computational time, both in vacuo and in condensed phase. Starting from the rigorous time-dependent expression they discuss indeed in which limits the spectrum of a molecule embedded in a solvent, described as a polarizable continuum, can be computed in a time-independent formalism, defining both nonequilibrium and equilibrium limits. In these cases the polarizable continuum model provides a suitable description of the solvent field. By computing the absorption spectra of anthracene in gas phase and of coumarin C153 in gas phase and cyclohexane, and the phosphorescence spectrum of the unsubstituted coumarin in ethanol they show that the method is fast and efficient.
*** IBB - CNR ***

Istituto per i Processi Chimico-Fisici, CNR, Area della Ricerca Del CNR, Via Moruzzi 1, I-56124 Pisa, Italy

Dipartimento di Chimica, Universit̀ Federico II, Complesso Monte Sant Angelo, via Cintia, I-80126 Napoli, Italy

Istituto di Biostrutture e Bioimmaginix, CNR, via Mezzocannone 16, I-80134 Napoli, Italy
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http://village.unina.itPeluso, A., Santoro, F., Del Re, G., (1997) Int. J. Quantum Chem., 63, p. 233

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[Pulisci modulo]
Improta R, Lami A, Barone V SF
* Time-Dependent and Time-Independent Approaches for the Computation of Absorption Spectra of Uracil Derivatives in Solution (87 visite)
International Journal Of Quantum Chemistry (ISSN: 0020-7608), 2010 Mar 5; 110(3): 624-636.
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Improta R, Barone V, Santoro F
* Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153 (89 visite)
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic), 2007; 46(3): 405-408.
Dettagli    Esporta in BibTeX    Esporta in EndNote



2 Records (2 escludendo Abstract e Conferenze).
Impact factor totale: 11.333 (11.333 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 11.634 (11.634 escludendo Abstract e Conferenze).







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