Virtual vibrational spectrometer for sp2 carbon clusters and dimers of fullerene C60

A virtual vibrational spectrometer HF Spectrodyn, based on efficient software exploring unrestricted Hartree–Fock approximation, was used to perform computational spectrometry of C60, C66 and C70 carbon clusters as well as C60 dimers. All the species are presented as digital twins, the structure and properties of which were discussed. The obtained IR absorption and Raman scattering spectra are analyzed to point out strengths, limitations and ongoing developments of the virtual spectrometry. © 2022 Taylor & Francis Group, LLC.