Darmstadt 2008 – wissenschaftliches Programm

Bereiche | Tage | Auswahl | Suche | Downloads | Hilfe

MO: Fachverband Molekülphysik

MO 2: Elektronische Spektroskopie

MO 2.9: Vortrag

Montag, 10. März 2008, 18:30–18:45, 3F

Rotationally resolved electronic spectroscopy of the benzoic acid dimer — •Michael Schmitt¹, Thi Bao Chau Vu¹, W. Leo Meerts², and Ivo Kalkman² — ¹Heinich-Heine-Universität Düsseldorf, Institut für Physikalische Chemie — ²Department of Molecular and Laser Physics, Institute for Molecules and Materials, Radboud University Nijmegen

The assignment and simulation of rotationally resolved electronic spectra gets more and more complicated with increasing molecule size, due to strongly overlapping transitions. Many automated fitting techniques for extraction of the molecular parameters from the spectra have often the disadvantage of being trapped in local minima. The use of genetic algorithms for fitting of the parameters in combination with a cost function for the fit, that allows for determination of similarities between experiment and simulation solves most of the above problems. The genetic algorithms show their full power with increasing complexity of the spectra and number of parameters to be fit. In the present talk I will present the application of the method to the interpretation of the rovibronic spectra of the benzoic acid dimer. The molecular structure in both electronic states as well as the H-bond tunneling dynamics will be discussed and compared to other homodimers, like the formic acid dimer.