Gleichgewichtsgeometrie und spektroskopische Eigenschaften des Biphenyls im S₀‐und S₁‐Zustand

Abstract

Equilibrium geometry and spectroscopic properties of biphenyl in the S 0 and S 1 state Equilibrium geometries for the S 0 and S 1 state of biphenyl were determined by minimization of the total energy with respect to all cartesian coordinates. The molecule is twisted in the S 0 state (20°), but becomes planar in the S 1 state. Using these results, an interpretation of the fluorescence and absorption spectra can be given. In passing from the S 0 to the S 1 state equilibrium geometry a remarkable change of the state ordering occurs.