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Virtual vibrational spectrometer for sp2 carbon clusters. 2. Fullerene C60 and its isomers
Fullerenes, Nanotubes and Carbon Nanostructures  (IF1.869),  Pub Date : 2021-05-25, DOI: 10.1080/1536383x.2021.1922393
E. F. Sheka, V. A. Popova


The article presents the first consideration of virtual vibrational spectrometry of big molecules as a branch of the overall digitalization. The concept ability is illustrated by the example of fullerene C60. Connected in a single chain, digital twins, virtual devices and IT products related to the molecule and its isomers significantly enrich standard pool of molecular spectroscopic knowledge. Currently, the approach removes the problem of the C60 ‘silent’ vibrational modes providing a convincing interpretation of the fine structure of vibrational spectra and makes it possible to resolve the issue of the isolation of the only structure from numerous C60 isomers in practice. The practical implementation of the concept is provided by a virtual vibrational spectrometer HF Spectrodin exploiting semi-empirical Hartree–Fock approximation.