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Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution (51 views)

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

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

Abstract
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.

Affiliations ▼
*** IBB - CNR Affiliation

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

Details ▼
Impact factor: 3.044, 5-year impact factor: 3.043

Paper type: Abstract, Conference,

Keywords: 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

References ▼
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Copper(II) complexes encapsulated in human red blood cells (70 views)
Bonomo RP, De Flora A, Rizzarelli E, Santoro AM, Tabbì G, Tonetti M
J Chem Res (ISSN: 0162-0134, 1873-3344, 0162-0134print), 1995 Sep; 59(4): 773-784.
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Femtosecond Study On The Isomerization Dynamics Of Nk88. I. Ground-State Dynamics After Photoexcitation (39 views)
Vogt G, Nuernberger P, Gerber G, Improta R, Santoro F, Nuernberger P, Vogt G, Gerber G, Improta R, Santoro F
J Chem Physj Chem Phys (ISSN: 0021-9606), N/D; 125(4): 44-44.
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53 Records (49 excluding Abstracts and Conferences).
Total impact factor: 235.717 (223.233 excluding Abstracts and Conferences).
Total 5-year impact factor: 249.309 (237.059 excluding Abstracts and Conferences).



Your bibliography query: (([btitle, keywords, abstract] ABSORPTION AND [btitle, keywords, abstract] SPECTRA)) AND NOT [id] = 52350



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