Spin-orbit concept of open-shell systems

Abstract

The paper presents a first attempt to look at the peculiarities of open-shell systems from the viewpoint of spin-orbit coupling. Contrary to common opinion of a negligible role of the issue for light element molecules, presented in the paper evidences its governing role in such systems peculiarities on example of sp2 nanocarbons. A particular attention is given to the justification of the validity of UHF approach to exhibit the SOC peculiarities of open-shell systems.

32 pages, 10 figures, 131 references, presented at the Twentieth International Workshop on Quantum Systems in Chemistry, Physics and Biology, 14-20 September 2015, Varna, Bulgaria

References in corpus (13)

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