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Titolo:
Rigorous Franck-Condon absorption and emission spectra of conjugated oligomers from quantum chemistry
Autore:
Karabunarliev, S; Baumgarten, M; Bittner, ER; Mullen, K;
Indirizzi:
Univ Houston, Dept Chem, Houston, TX 77204 USA Univ Houston Houston TX USA 77204 uston, Dept Chem, Houston, TX 77204 USA Max Planck Inst Polymerforsch, D-55128 Mainz, Germany Max Planck Inst Polymerforsch Mainz Germany D-55128 55128 Mainz, Germany
Titolo Testata:
JOURNAL OF CHEMICAL PHYSICS
fascicolo: 24, volume: 113, anno: 2000,
pagine: 11372 - 11381
SICI:
0021-9606(200012)113:24<11372:RFAAES>2.0.ZU;2-6
Fonte:
ISI
Lingua:
ENG
Soggetto:
SITE-SELECTIVE FLUORESCENCE; NONLINEAR-OPTICAL-RESPONSE; ELECTRONIC-ENERGY LEVELS; LINEAR POLYENES; EXCITED-STATE; POLY(P-PHENYLENE VINYLENE); CONDUCTING POLYMERS; BETA-CAROTENE; SPECTROSCOPY; POLYACETYLENE;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
51
Recensione:
Indirizzi per estratti:
Indirizzo: Karabunarliev, S Univ Houston, Dept Chem, Univ Pk, Houston, TX 77204 USA Univ Houston Univ Pk Houston TX USA 77204 n, TX 77204 USA
Citazione:
S. Karabunarliev et al., "Rigorous Franck-Condon absorption and emission spectra of conjugated oligomers from quantum chemistry", J CHEM PHYS, 113(24), 2000, pp. 11372-11381

Abstract

A harmonic Condon approach is used to calculate excitation and emission band shapes for the lowest dipole-allowed electronic transitions in conjugated oligomers: polyenes, oligorylenes, and para-phenylenevinylenes. Ground- and excited-state adiabatic energies, equilibrium structures, and vibrational modes are obtained within standard all-valence-electron molecular Hamiltonian incorporating extended configuration interaction. The interstate distortion is cast in normal coordinates and used to calculate transition probabilities from the zero-phonon initial state to the vibrational manifold of the final state. Spectral profiles are obtained as a superposition of Lorentzian line shapes. Theoretical band shapes reproduce prominent features in the absorption and fluorescence spectra of the oligomers in question. The strength of the bond-stretching vibronic progression increases with oligomeric length in polyenes, but decreases in para-phenylenevinylenes. In line with experiment, absorption and emission band shapes of para-phenylenevinylenes are obtained intrinsically nonsymmetric due to stiffening of the accepting vibrational modes in the excited state. The Stokes shifts of the apparent0-0 features in the latter are reproduced and traced back to relaxations in slow, ring-torsional motions. (C) 2000 American Institute of Physics. [S0021-9606(00)51648-1].

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Documento generato il 01/12/20 alle ore 19:44:15