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J Chem Phys. 2007 Apr 7;126(13):134110.

Theory of ultrafast heterogeneous electron transfer: contributions of direct charge transfer excitations to the absorbance.

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Department of Physics, University of Science and Technology Beijing, Xueyuan Road 30, Haidian District, 100083 Beijing, China.


Absorption spectra related to heterogeneous electron transfer are analyzed with the focus on direct charge transfer transition from the surface attached molecule into the semiconductor band states. The computations are based on a model of reduced dimensionality with a single intramolecular vibrational coordinate but a complete account for the continuum of conduction band states. The applicability of this model to perylene on TiO2 has been demonstrated in a series of earlier papers. Here, based on a time-dependent formulation, the absorbance is calculated with the inclusion of charge transfer excitations. A broad parameter set inspired by the perylene TiO2 systems is considered. In particular, the description generalizes the Fano effect to heterogeneous electron transfer reactions. Preliminary simulations of measured spectra are presented for perylene-catechol attached to TiO2.

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