Spin-orbit concept of open-shell systems
Chemical Physics
2015-11-18 v1 Materials Science
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.
Keywords
Cite
@article{arxiv.1511.05480,
title = {Spin-orbit concept of open-shell systems},
author = {Elena F. Sheka},
journal= {arXiv preprint arXiv:1511.05480},
year = {2015}
}
Comments
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