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MO: Molekülphysik
MO 7: Posters Wednesday: Theory: Structure and Dynamics
MO 7.1: Poster
Wednesday, April 4, 2001, 12:30–15:00, AT3
Ab Initio Calculations on the Vibronic Structure of the Ba...FCH3 Complex — •Hans-Hermann Ritze and Wolfgang Radloff — Max-Born-Institut fuer Nichtlineare Optik und Kurzzeitspektroskopie, Max-Born-Str. 2A, D-12489 Berlin, Germany
Using the multireference configuration interaction method the potential energy surfaces of the five lowest electronic states of the complex Ba...FCH3 in dependence on the intermolecular stretching and bending coordinates were calculated. Furthermore, the vibrational eigenstates and eigenfunctions were determined with the help of the discrete variable representation. Finally, the X → Ã and X → A' excitation spectra were simulated and compared with corresponding experimental data where a good agreement was obtained. The detailed knowledge of the vibronic structure is crucial for the understanding of nonadiabatic coupling mechanisms.