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

Lorenzo Paoloni Marco Fusè Alberto Baiardi Vincenzo Barone

Published in: Journal of chemical theory and computation (2020)

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.

Keyphrases

density functional theory
molecular dynamics simulations
energy transfer
mass spectrometry
quantum dots