Interplay of stereo-electronic and vibrational modulation effects in tuning the UPS spectra of unsaturated hydrocarbon cage compounds.

The UPS spectra of six hydrocarbon cage compounds have been investigated by a Green-function approach in conjunction with a full harmonic treatment of vibrational modulation effects. The remarkable agreement with experimental results points out the reliability of the proposed computational approach and the strong interplay of stereo-electronic and vibrational effects in tuning the overall spectra.