期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 116, 期 46, 页码 11451-11458出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp3069706
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资金
- Deutsche Forschungsgemeinschaft (DFG) [SFB 652]
- DFG [KO 2337/3-1]
Quantum chemical and quantum dynamical calculations are performed for a bay-substituted perylene bisimide dye up to its hexameric aggregate. The aggregate structure is determined by employing the self-consistent charge density functional tight-binding (SCC-DFTB) approach including dispersion corrections. It is characterized by a stabilization via two chains of hydrogen bonds facilitated by amide functionalities. Focusing on the central embedded dimer, the Coulomb coupling for this J-aggregate is determined by means of the time-dependent density functional theory (TDDFT) to be -514 cm(-1). Exciton vibrational coupling is treated within the shifted oscillator model from which five strongly coupled modes per monomer are selected for inclusion into a minimal dynamic model. Performing wave packet propagations for a model employing up to 7 electronic states and 30 vibrational modes using the multiconfiguration time-dependent Hartree method, aggregate absorption spectra are obtained and compared to experiment.
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