The Oxygen Exchange Anisotropy Ratio (OEAR): A Reproducible Exchange-Driven Descriptor in Open-Shell Oxygen
Abstract (Index)
This document introduces the Oxygen Exchange Anisotropy Ratio (OEAR), a compact and reproducible electronic descriptor observed across oxygen-centered open-shell species.
OEAR captures a stable ratio between α and β frontier-orbital energies that consistently separates closed-shell oxygen systems from oxygen-centered radicals and anions.
Rather than proposing a new theory of bonding, the work establishes OEAR as a diagnostic organizing parameter that emerges robustly across species, charge states, and computational methods.
The document’s role within the Oxygen Octave project is to provide a quantitative electronic anchor linking open-shell oxygen behavior to higher-level structural and coherence-based frameworks developed elsewhere in the project.
All numerical values, computational details, and reproducibility checks are provided in the full Zenodo record.
