Virtual spectrometer for stable radicals vibrations. 2. Graphene molecules (2008.09158v2)

Abstract: The article presents the result of an extended in silico experiment on computational vibrational spectroscopy of graphene molecules performed using the virtual vibrational spectrometer UHF VVS, previously proposed in the first part of the study [1]. Since in vitro spectroscopy of such individual molecules is practically impossible, the obtained spectra give the first idea of what these spectra could be. A large set of studied molecules allows drawing the first conclusions about the specific features of the vibrational dynamics of the substances, caused by their radical structure and spin features of the ground electronic state.