Chemical bonds emerge naturally from maximally entangled atomic orbitals
A new framework for understanding chemical bonding has been proposed, utilizing maximally entangled atomic orbitals (MEAOs). This approach links chemical bonding to quantum information concepts, providing a clearer perspective on bond strength and structure. The framework is applicable to both equilibrium geometries and transition states in chemical reactions.
- ▪Chemical bonding is characterized through the concept of orbital entanglement.
- ▪Maximally entangled atomic orbitals recover both Lewis and beyond-Lewis structures.
- ▪The framework offers a quantitative descriptor for bond strength and can enhance existing theories of atoms in molecules.
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Download PDF Article Open access Published: 27 May 2026 Chemical bonding concepts emerge naturally from maximally entangled atomic orbitals Lexin Ding1,2, Eduard Matito3,4,5 & Christian Schilling ORCID: orcid.org/0000-0001-6781-41111,2 Nature Communications volume 17, Article number: 4732 (2026) Cite this article 22 Altmetric Metrics details Subjects Quantum chemistryQuantum information AbstractChemical bonding is a nonlocal phenomenon that binds atoms into molecules. Its ubiquitous presence in chemistry, however, stands in stark contrast to its ambiguous definition and the lack of a universal perspective for its understanding. In this work, we rationalize and characterize chemical bonding through the lens of an equally nonlocal concept from quantum information, the orbital entanglement.
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