Vibronic transitions and quantum dynamics in molecular oligomers: a theoretical analysis with an application to aggregates of perylene bisimides.
J Phys Chem A
; 113(48): 13475-82, 2009 Dec 03.
Article
em En
| MEDLINE
| ID: mdl-19831416
ABSTRACT
Vibronic absorption spectra of molecular aggregates consisting of up to N = 9 monomer units are calculated employing methods of time-dependent quantum mechanics. Taking one vibrational degree of freedom for each monomer into account and treating one-exciton excited electronic states leads to a problem with N vibrations and N electronically coupled states. The demanding quantum propagation is carried out within the multiconfiguration time-depended Hartree method (MCTDH). Spectral features of and population transfer in the aggregates are analyzed as a function of the aggregate size and the strength of the electronic coupling. With a model for oligomers of perylene bisimides, it is shown how measured temperature-dependent absorption spectra correlate with the aggregate size. Furthermore, the exciton localization and dynamics in these aggregates are investigated.
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MEDLINE
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En
Ano de publicação:
2009
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Article