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Pair Density Shannon Information Measures and Their N‐Dependent Behavior in Diatomic Molecular Systems.

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Title: Pair Density Shannon Information Measures and Their N‐Dependent Behavior in Diatomic Molecular Systems.
Authors: Salazar, Saúl J. C.1 (AUTHOR) col539936@colaborador.buap.mx, Zárate, J. Antonio2 (AUTHOR), Solano‐Altamirano, J. M.1 (AUTHOR) jmanuel.solano@correo.buap.mx, Laguna, Humberto G.2 (AUTHOR), Hernández‐Pérez, Julio M.1 (AUTHOR), Sagar, Robin P.2 (AUTHOR)
Source: International Journal of Quantum Chemistry. 7/5/2026, Vol. 126 Issue 13, p1-15. 15p.
Subjects: Entropy (Information theory), Hartree-Fock approximation, Momentum space, Diatomic molecules, Mathematics, Dependence (Statistics), Information theory
Abstract: Pair density Shannon entropies and mutual information in position and in momentum space are calculated for two series of homonuclear and heteronuclear diatomic molecules using Hartree–Fock wave functions. The pair density entropy sum increases with the quality of the basis set. Mutual information, a measure of statistical correlation, is seen to be smaller in momentum space as compared to position space. The interpretation is that the momentum pair density is closer than the position pair density to a Hartree‐like reference. The N$$ N $$‐dependent behaviors of the entropy and mutual information sums are examined by fitting the data to three different model behaviors. Results show that these models are capable of representing the molecular data in differing degrees. The parameters obtained from a particular model are relatively constant across different chemical series. This adds evidence to the argument of a universal N$$ N $$‐dependent behavior of the entropy sums. [ABSTRACT FROM AUTHOR]
Copyright of International Journal of Quantum 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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  Data: Pair Density Shannon Information Measures and Their N‐Dependent Behavior in Diatomic Molecular Systems.
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  Data: <searchLink fieldCode="JN" term="%22International+Journal+of+Quantum+Chemistry%22">International Journal of Quantum Chemistry</searchLink>. 7/5/2026, Vol. 126 Issue 13, p1-15. 15p.
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  Data: <searchLink fieldCode="DE" term="%22Entropy+%28Information+theory%29%22">Entropy (Information theory)</searchLink><br /><searchLink fieldCode="DE" term="%22Hartree-Fock+approximation%22">Hartree-Fock approximation</searchLink><br /><searchLink fieldCode="DE" term="%22Momentum+space%22">Momentum space</searchLink><br /><searchLink fieldCode="DE" term="%22Diatomic+molecules%22">Diatomic molecules</searchLink><br /><searchLink fieldCode="DE" term="%22Mathematics%22">Mathematics</searchLink><br /><searchLink fieldCode="DE" term="%22Dependence+%28Statistics%29%22">Dependence (Statistics)</searchLink><br /><searchLink fieldCode="DE" term="%22Information+theory%22">Information theory</searchLink>
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  Data: Pair density Shannon entropies and mutual information in position and in momentum space are calculated for two series of homonuclear and heteronuclear diatomic molecules using Hartree–Fock wave functions. The pair density entropy sum increases with the quality of the basis set. Mutual information, a measure of statistical correlation, is seen to be smaller in momentum space as compared to position space. The interpretation is that the momentum pair density is closer than the position pair density to a Hartree‐like reference. The N$$ N $$‐dependent behaviors of the entropy and mutual information sums are examined by fitting the data to three different model behaviors. Results show that these models are capable of representing the molecular data in differing degrees. The parameters obtained from a particular model are relatively constant across different chemical series. This adds evidence to the argument of a universal N$$ N $$‐dependent behavior of the entropy sums. [ABSTRACT FROM AUTHOR]
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  Data: <i>Copyright of International Journal of Quantum 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/qua.70246
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        Text: English
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        PageCount: 15
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      – SubjectFull: Entropy (Information theory)
        Type: general
      – SubjectFull: Hartree-Fock approximation
        Type: general
      – SubjectFull: Momentum space
        Type: general
      – SubjectFull: Diatomic molecules
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      – SubjectFull: Mathematics
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      – SubjectFull: Dependence (Statistics)
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      – SubjectFull: Information theory
        Type: general
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      – TitleFull: Pair Density Shannon Information Measures and Their N‐Dependent Behavior in Diatomic Molecular Systems.
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              Text: 7/5/2026
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              Y: 2026
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