Spin-orbit concept of open-shell systems

TL;DR

This paper explores the significance of spin-orbit coupling in open-shell systems, especially light element molecules like sp2 nanocarbons, challenging the common view of its negligible role and validating the UHF approach.

Contribution

It introduces a novel perspective on spin-orbit effects in open-shell systems and justifies the use of UHF for studying these phenomena in light element molecules.

Findings

Spin-orbit coupling plays a governing role in open-shell systems.

UHF approach is valid for examining SOC peculiarities.

Light element molecules like sp2 nanocarbons are significantly affected by SOC.

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.