American Chemical Society
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Interplay of Stereoelectronic and Vibrational Modulation Effects in Tuning the UPS Spectra of Unsaturated Hydrocarbon Cage Compounds

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journal contribution
posted on 2020-07-29, 14:35 authored by Lorenzo 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.

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