posted on 2020-07-29, 14:35authored byLorenzo Paoloni, Marco Fusè, Alberto Baiardi, Vincenzo Barone
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 stereoelectronic and vibrational effects
in tuning the overall spectra.