| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5375450 | Chemical Physics | 2009 | 8 Pages |
Abstract
A mixed quantum classical methodology is utilized to compute the time and frequency resolved emission spectrum of a chromophore complex dissolved in ethanol. The single complex is formed by a butanediamine dendrimer to which pheophorbide-a molecules are covalently linked. The electronic excitations are described in a Frenkel-exciton model treated quantum mechanically and all nuclear coordinates are described classically by carrying out room-temperature MD simulations. Starting with the full quantum formula for the emission spectrum, it is translated to the mixed quantum classical case and used to compute time resolved spectra up to 2Â ns. To account for radiative decay the chromophore complex excited-state dynamics have to be described in a density matrix theory. While the full emission spectrum only reflects excited-state decay the introduction of partial spectra allows to uncover details of excitation energy redistribution among the chromophores.
Keywords
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Hui Zhu, Beate Röder, Volkhard May,