Hannover 2010 – wissenschaftliches Programm

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MO: Fachverband Molekülphysik

MO 16: Electronic Spectroscopy II

MO 16.4: Vortrag

Mittwoch, 10. März 2010, 17:30–17:45, F 102

Vibronic coupling in electronically excited states of indole and indole derivatives — •Michael Schmitt — Heinrich-Heine-Universität Düsseldorf, Institut für Physikalische Chemie

The vibronic coupling in electronically excited singlet states of several indole derivatives is investigated, using a combination of high resolution electronic spectroscopy and a Franck-Condon-Herzberg-Teller (FCHT) analysis which is based on a ab initio normal mode analysis and numerical derivatives of the transition dipole moments along the normal coordinates at coupled cluster CC2 level of theory. Both absorption and emission intensities are in very good agreement with the experiments. We will show, that also the band type, which contains the information on the transition dipole orientation with respect to the inertial axes for the various normal modes is perfectly reproduced using the FCHT analysis. Examples discussed in detail in the talk will comprise indole and tryptamine, which have very different coupling schemes in spite of the similarity of their chromophore.