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

[Image: see text] 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 compu...

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Detalles Bibliográficos
Autores principales: Paoloni, Lorenzo, Fusè, Marco, Baiardi, Alberto, Barone, Vincenzo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8009518/
https://www.ncbi.nlm.nih.gov/pubmed/32667793
http://dx.doi.org/10.1021/acs.jctc.0c00645
Descripción
Sumario:[Image: see text] 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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