Virtual vibrational spectrometer for sp2 carbon clusters. 1. Polycyclic benzenoid-fused hydrocarbons: Fullerenes, Nanotubes and Carbon Nanostructures: Vol 0, No 0

Summary A digital vibrational spectrometer HF-Spectrodyn, based mostly on environment friendly computational codes and exploring each restricted and unrestricted Hartree-Fock approximations, is proposed to carry out computational vibrational spectroscopy of enormous sp2 carbon clusters. The computational system permits acquiring one-quantum harmonic spectra of IR absorption and Raman scattering of closed-shell and open-shell molecules. The spectrometer … Read more