Spin-orbit coupling of sp2 nanocarbons and magnetism of fullerene C60 in view of spin peculiarities of unrestricted Hartree–Fock solution

The paper presents the first application of unrestricted Hartree–Fock formalism to the consideration of spin-orbit coupling (SOC) of open-shell systems in general and sp2 nanocarbons in particular. The SOC parameters determination is exhibited on the example of stretched ethylene. g-Factor determination addresses fullerene C60 due to its peculiar “paradiamagnetic” behavior at low temperature characterized by a set of local spins with different g-factors. The approach application has allowed not only to suggest a reliable explanation of the factor variability but to supplement it by a quantitative agreement with experimental data. © 2017 Taylor & Francis Group, LLC.