Large amplitude out-of-plane vibrations of 1,3-benzodioxole in the S0 and S1 states: an analysis of fluorescence and excitation spectra by ab initio calculations.


We report the analytical expressions of the two-dimensional potential energy surfaces (PES) spanned by the puckering and flapping vibrations in the S0 and S1 states of 1,3-benzodioxole (BDO). Both PES are obtained from S0 and S1 energies computed on a grid of 2500 molecular geometries at the CASPT2 level. Both the S0 and S1 PES are anharmonic, and the… (More)


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