Understanding Radicals via Orbital Parities

2024/04/29 by Reza G. Shirazi, Benedikt M. Schoenauer, Shirazi, Reza G. +7 · 1 voice
Physics and Astronomy · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #physics.chem-ph

paper · pdf · doi:10.48550/arxiv.2404.18787

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.

Discussions

• We leverage our software, Spin Mapper, initially developed for the analysis of magnetic systems, as a refined and principled instrument for radical diagnostics : arxiv.org/abs/2404.18787 [bsky, 2 points, 0 comments]

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