Spin-Orbit Coupling Parameters of sp2 Nanocarbons

TL;DR

This paper introduces a novel method to determine spin-orbit coupling parameters in sp2 nanocarbons using UHF results, validated on ethylene and C60, demonstrating the method's effectiveness.

Contribution

A new approach for extracting spin-orbit coupling parameters from UHF calculations in open-shell sp2 nanocarbons.

Findings

Effective determination of SOC parameters using UHF results.

Validation on ethylene and C60 confirms the approach.

High efficacy of UHF formalism for SOC features.

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.