[2501.15699] From Entanglement to Bonds: Chemical Bonding Concepts from Quantum Information Theory

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Quantum Physics

arXiv:2501.15699 (quant-ph)

[Submitted on 26 Jan 2025]

Title:From Entanglement to Bonds: Chemical Bonding Concepts from Quantum Information Theory

Authors:Lexin Ding, Eduard Matito, Christian Schilling<br>View a PDF of the paper titled From Entanglement to Bonds: Chemical Bonding Concepts from Quantum Information Theory, by Lexin Ding and 2 other authors

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Abstract:Chemical 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. We introduce maximally entangled atomic orbitals (MEAOs) whose entanglement pattern is shown to recover both Lewis (two-center) and beyond-Lewis (multicenter) structures, with multipartite entanglement serving as a comprehensive index of bond strength. Our unifying framework for bonding analyses is effective not only for equilibrium geometries but also for transition states in chemical reactions and complex phenomena such as aromaticity. It also has the potential to elevate the Hilbert space atomic partitioning to match the prevalent real-space partitioning in the theory of atoms in molecules. Accordingly, our work opens new pathways for understanding fuzzy chemical concepts using rigorous, quantitative descriptors from quantum information.

Comments:<br>9+7 pages, 5+5 figures

Subjects:

Quantum Physics (quant-ph); Chemical Physics (physics.chem-ph)

Cite as:<br>arXiv:2501.15699 [quant-ph]

(or<br>arXiv:2501.15699v1 [quant-ph] for this version)

https://doi.org/10.48550/arXiv.2501.15699

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arXiv-issued DOI via DataCite

Submission history<br>From: Lexin Ding [view email]<br>[v1]<br>Sun, 26 Jan 2025 23:06:04 UTC (8,139 KB)

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