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Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution (78 visite)

Santoro F, Lami A, Improta R, Barone V

J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 May 14; 126(18): 184102-184102.

Tipo di articolo: Abstract, Conference,

Impact factor: 3.044

Impact factor a 5 anni: 3.043


Parole chiave: Absorption Spectra, Computation Theory, Cyclohexane, Density Functional Theory, Electronic States, Spectrum Analyzers, Duschinsky Rotation, Gas Phase, Optical Spectra, Phosphorescence Spectrum, Thermal Excitation, Vibration Analysis, Coumarin C153, Coumarin Derivative, Fused Heterocyclic Rings, Stilbene Derivative, Unclassified Drug, Article, Chemical Model, Chemical Structure, Chemistry, Computer Simulation, Conformation, Methodology, Phase Transition, Solution And Solubility, Spectroscopy, Temperature, Heterocyclic Compounds With 4 Or More Rings, Molecular, Molecular Conformation, Spectrum Analysis,

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-34248394318&partnerID=40&md5=3c7d61abcc664e6a87467957774adc61

The authors present a new method for the computation of vibrationally resolved optical spectra of large molecules, including the Duschinsky rotation of the normal modes and the effect of thermal excitation. The method automatically selects the relevant vibronic contributions to the spectrum, independently of their frequency, and it is able to provide fully converged spectra with moderate computational times, both in vacuo and in solution. By describing the electronic states in the frame of the density functional theory and its time-dependent extension, they computed the room temperature absorption spectra of coumarin C153 and trans-stilbene in cyclohexane and the phosphorescence spectrum of porphyrazine in gas phase, showing that the method is fast and efficient. The comparison with experiment for trans-stilbene and coumarin C153 is very satisfactory, confirming the progress made toward a reliable method for the computation and interpretation for the optical spectra of large molecules. © 2007 American Institute of Physics.
*** IBB - CNR ***

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

Dipartimento di Chimica, INSTM, Complesso Monte S. Angelo, via Cintia, I-80126 Napoli, Italy

Istituto di Biostrutture e Bioimmagini-CNR, via Mezzocannone 16, I-80134 Napoli, Italy
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9 Records (7 escludendo Abstract e Conferenze).
Impact factor totale: 35.491 (29.281 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 36.258 (30.073 escludendo Abstract e Conferenze).







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