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.

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

Paoloni L.;Fuse' M.;Barone V.
2020

Abstract

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.
Settore CHIM/02 - Chimica Fisica
Chemical calculations, Electronic structure, Approximation, Energy levels, Molecules
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11384/91206
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