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arXiv · 1511.04327

Spin-Orbit Coupling Parameters of sp2 Nanocarbons

Elena F. Sheka·Elena V. Orlenko
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Abstract

The paper presents a new approach to the determination of standard spin-orbit coupling parameters, such as the SOC constant a_SO 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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Elena F. Sheka, Elena V. Orlenko. 2015-11-13. Spin-Orbit Coupling Parameters of sp2 Nanocarbons. https://arxiv.org/abs/1511.04327

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