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Peer-reviewedCC BYNature Communications

Chemical bonding concepts emerge naturally from maximally entangled atomic orbitals

  • Lexin Ding1,2
  • Eduard Matito3,4,5
  • Christian Schilling6,7
7 affiliations
  1. 1Faculty of Physics, Arnold Sommerfeld Centre for Theoretical Physics (ASC), München, Germany
  2. 2Munich Center for Quantum Science and Technology (MCQST), München, Germany
  3. 3Donostia International Physics Center (DIPC), Donostia, Spain
  4. 4Donostia Polimero eta Material Aurreratuak: Fisika, Kimika eta Teknologia, Kimika Fakultatea, Euskal Herriko Unibertsitatea (EHU), Donostia, Spain
  5. 5Ikerbasque Foundation for Science, Bilbao, Spain
  6. 6Faculty of Physics, Arnold Sommerfeld Centre for Theoretical Physics (ASC), München, Germany. [email protected]
  7. 7Munich Center for Quantum Science and Technology (MCQST), München, Germany. [email protected]
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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 the 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 provides a new framework for understanding fuzzy chemical concepts using rigorous, quantitative descriptors from quantum information.

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Cite

BibTeXRIS
BibTeX
@article{ding2026chemical,
  title = {{Chemical bonding concepts emerge naturally from maximally entangled atomic orbitals}},
  author = {Lexin Ding and Eduard Matito and Christian Schilling},
  journal = {Nature Communications},
  year = {2026},
  month = may,
  doi = {10.1038/s41467-026-73527-w},
  url = {https://doi.org/10.1038/s41467-026-73527-w},
  note = {CC BY},
}
RIS
TY  - JOUR
TI  - Chemical bonding concepts emerge naturally from maximally entangled atomic orbitals
AU  - Lexin Ding
AU  - Eduard Matito
AU  - Christian Schilling
PY  - 2026
DA  - 2026/05/27
JO  - Nature Communications
DO  - 10.1038/s41467-026-73527-w
UR  - https://doi.org/10.1038/s41467-026-73527-w
AB  - 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 the 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 provides a new framework for understanding fuzzy chemical concepts using rigorous, quantitative descriptors from quantum information.
SN  - 2041-1723
ER  -