First-principles simulation of the absorption bands of fluorenone in zeolite L

The absorption spectrum of fluorenone in zeolite L is calculated from first-principles simulations. The broadening of each band is obtained from the explicit treatment of the interactions between the chromophore and its environment in the statistical ensemble. The comparison between the simulated an...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2013-01, Vol.15 (1), p.159-167
Hauptverfasser:	Zhou, Xiuwen, Wesolowski, Tomasz A, Tabacchi, Gloria, Fois, Ettore, Calzaferri, Gion, Devaux, André
Format:	Artikel
Sprache:	eng
Schlagworte:	Absorption spectra Bonding Chromophores Mathematical analysis Phase shift Simulation Spectra Zeolites
Online-Zugang:	Volltext
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