Digital vibrational spectrometer for sp2 carbon clusters. 2. Fullerene C60 and its isomers: Fullerenes, Nanotubes and Carbon Nanostructures: Vol 29, No 12

Summary

The article presents the primary consideration of digital vibrational spectrometry of massive molecules as a department of the general digitalization. The idea means is illustrated by the instance of fullerene C₆₀. Linked in a single chain, digital twins, digital gadgets and IT merchandise associated to the molecule and its isomers considerably enrich customary pool of molecular spectroscopic information. Presently, the method removes the issue of the C₆₀ ‘silent’ vibrational modes offering a convincing interpretation of the effective construction of vibrational spectra and makes it potential to resolve the difficulty of the isolation of the one construction from quite a few C₆₀ isomers in observe. The sensible implementation of the idea is supplied by a digital vibrational spectrometer HF Spectrodin exploiting semi-empirical Hartree–Fock approximation.