Spin-Orbit Coupling Parameters of sp2 Nanocarbons
Abstract
The paper presents a new approach to the determination of standard spin-orbit coupling parameters, such as the SOC constant aSO and the Lande parameter g, by using peculiarities of UHF results for open-shell systems. The approach is convincingly approved for stretched ethylene and fullerene C60 as examples, thus justifying at once a high efficacy of the UHF formalism to disclose SOC features.
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