Spin-Permutation Diabatization: A General Framework for Spin Localization and Exchange Coupling
Alicia Omist, David Casanova
TL;DR
This paper introduces a new method to analyze spin interactions in molecules, enabling better understanding of magnetic couplings and electron localization.
Contribution
A novel spin-permutation diabatization framework that enables direct mapping to spin-effective Hamiltonians without orbital localization.
Findings
The method provides real-space decomposition of electronic states into localized spins.
Exchange couplings are evaluated straightforwardly for various molecular systems.
Applications demonstrate clear physical interpretations of spin interactions in complex systems.
Abstract
We present a spin-permutation diabatization strategy that transforms ab initio spin-pure eigenstates into spin-localized diabatic states, enabling direct mapping to spin-effective Hamiltonians without projection or orbital localization. The method provides both a real-space decomposition of electronic states in terms of localized spins and a straightforward evaluation of exchange couplings. Applications to several representative systems, including ethylene torsion, prototypical diradicals (benzynes, xylylenes, methylene), trimethylenebenzene triradical, singlet–triplet excited states of organic chromophores, and triplet-pair states in a tetracene dimer, demonstrate that the approach provides magnetic couplings and affords a clear physical interpretation of interacting spins. This general and conceptually transparent framework bridges ab initio electronic structure theory and spin…
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Taxonomy
TopicsSynthesis and Properties of Aromatic Compounds · Magnetism in coordination complexes · Photochemistry and Electron Transfer Studies