Understanding Radicals via Orbital Parities
Chemical Physics
2024-04-30 v1
Abstract
We introduce analysis of orbital parities as a concept and a tool for understanding radicals. Based on fundamental reduced one- and two-electron density matrices, our approach allows us to evaluate a total measure of radical character and provides spin-like orbitals to visualize real excess spin or odd electron distribution of singlet polyradicals. Finding spin-like orbitals aumotically results in their localization in the case of disjoint (zwitterionic) radicals and so enables radical classification based on spin-site separability. We demonstrate capabilities of the parity analysis by applying it to a number of polyradicals and to prototypical covalent bond breaking.
Cite
@article{arxiv.2404.18787,
title = {Understanding Radicals via Orbital Parities},
author = {Reza G. Shirazi and Benedikt M. Schoenauer and Peter Schmitteckert and Michael Marthaler and Vladimir Rybkin},
journal= {arXiv preprint arXiv:2404.18787},
year = {2024}
}