Gerade vibronic modes

Further examples of the coupling of vibronic states involving gerade moiety modes with CF states have been found in studies of the TP spectra of Cs2NaTbCl6 [216]. 

Earlier theoretical work on the excited-state dynamics of pyrazine focused on the vibronically induced anharmonic couplings in the Si state, on the interactions between gerade and ungerade rm states or on selected PE functions and electron-vibrational coupling parameters. In a series of papers the Munich group has characterized the S2 and 51-state PE surfaces in the conformational subspace relevant for the short-time photophysics following the S2 — So and 5i — So transitions.In the course of this work, the treatment has steadily improved, as regards the accuracy of the electronic-structure calculation as well as the number and description of the vibrational modes considered. The most accurate calculations are based on the CASSCE/MRCI method with a basis set of DZP quality. 

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