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Entanglement transmitted Through‐Space.

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Title: Entanglement transmitted Through‐Space.
Authors: Bajac, Daniel F. E.1,2 (AUTHOR), Lezcano Mendez, Augusto M.2 (AUTHOR), Aucar, Gustavo A.1,2 (AUTHOR) gaa@unne.edu.ar
Source: Journal of Computational Chemistry. 5/15/2026, Vol. 47 Issue 13, p1-11. 11p.
Subjects: Spin-spin coupling constants, Molecular orbitals, Hydrogen bonding, Quantum correlations, Quantum entanglement, Quantum chemistry, Molecular interactions
Abstract: In a few recent articles, we have published the grounds of a theory that describes a new kind of entanglement occurring among two sets of virtual excitations involving one‐particle molecular states or molecular orbitals (MO). Its first applications were focused to show a straight relationship between vicinal NMR J‐couplings transmitted through covalent bonds and entangled excitations that involve the main coupling pathways. In this article, we show that such an entanglement also occurs when the set of excitations are connected through‐space (TS). We have selected for its first application J‐couplings that occurs among the following pairs of nuclei: Phosphorus‐Phosphorus, Phosphorus‐Carbon, and Nitrogen‐Fluorine. We found that the linearity of the correlation between TS J‐couplings and the entangled excitations is highly sensitive to the level of electron correlation included in the calculations within polarization propagators, with significant improvement from first‐order or RPA to second‐order or SOPPA, particularly for hydrogen‐bonded systems. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Computational Chemistry is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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DbLabel: Engineering Source
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  Data: Entanglement transmitted Through‐Space.
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  Data: <searchLink fieldCode="AR" term="%22Bajac%2C+Daniel+F%2E+E%2E%22">Bajac, Daniel F. E.</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Lezcano+Mendez%2C+Augusto+M%2E%22">Lezcano Mendez, Augusto M.</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Aucar%2C+Gustavo+A%2E%22">Aucar, Gustavo A.</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<i> gaa@unne.edu.ar</i>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Computational+Chemistry%22">Journal of Computational Chemistry</searchLink>. 5/15/2026, Vol. 47 Issue 13, p1-11. 11p.
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  Data: <searchLink fieldCode="DE" term="%22Spin-spin+coupling+constants%22">Spin-spin coupling constants</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+orbitals%22">Molecular orbitals</searchLink><br /><searchLink fieldCode="DE" term="%22Hydrogen+bonding%22">Hydrogen bonding</searchLink><br /><searchLink fieldCode="DE" term="%22Quantum+correlations%22">Quantum correlations</searchLink><br /><searchLink fieldCode="DE" term="%22Quantum+entanglement%22">Quantum entanglement</searchLink><br /><searchLink fieldCode="DE" term="%22Quantum+chemistry%22">Quantum chemistry</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+interactions%22">Molecular interactions</searchLink>
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  Data: In a few recent articles, we have published the grounds of a theory that describes a new kind of entanglement occurring among two sets of virtual excitations involving one‐particle molecular states or molecular orbitals (MO). Its first applications were focused to show a straight relationship between vicinal NMR J‐couplings transmitted through covalent bonds and entangled excitations that involve the main coupling pathways. In this article, we show that such an entanglement also occurs when the set of excitations are connected through‐space (TS). We have selected for its first application J‐couplings that occurs among the following pairs of nuclei: Phosphorus‐Phosphorus, Phosphorus‐Carbon, and Nitrogen‐Fluorine. We found that the linearity of the correlation between TS J‐couplings and the entangled excitations is highly sensitive to the level of electron correlation included in the calculations within polarization propagators, with significant improvement from first‐order or RPA to second‐order or SOPPA, particularly for hydrogen‐bonded systems. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
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  Data: <i>Copyright of Journal of Computational Chemistry is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1002/jcc.70387
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      – Code: eng
        Text: English
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        PageCount: 11
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      – SubjectFull: Spin-spin coupling constants
        Type: general
      – SubjectFull: Molecular orbitals
        Type: general
      – SubjectFull: Hydrogen bonding
        Type: general
      – SubjectFull: Quantum correlations
        Type: general
      – SubjectFull: Quantum entanglement
        Type: general
      – SubjectFull: Quantum chemistry
        Type: general
      – SubjectFull: Molecular interactions
        Type: general
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      – TitleFull: Entanglement transmitted Through‐Space.
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            NameFull: Lezcano Mendez, Augusto M.
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            NameFull: Aucar, Gustavo A.
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            – D: 15
              M: 05
              Text: 5/15/2026
              Type: published
              Y: 2026
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              Value: 47
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            – TitleFull: Journal of Computational Chemistry
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