Geometry change of simple aromatics upon electronic excitation obtained from Franck-Condon fits of dispersed fluorescence spectra.
The S(1) state geometries of benzonitrile, p-cyanophenol, o-cyanophenol, chlorobenzene, and p-chlorophenol were determined by Franck-Condon simulations and a fit of the geometry to the vibronic intensities and effective rotational constants in the harmonic limit based on ab initio force constants.
Interdisziplinares Zentrum fur Wissenschaftliches Rechnen, D-69120 Heidelberg, Germany.
Petra
P
Imhof
Daniel
D
Krügler
Robert
R
Brause
Karl
K
Kleinermanns