Entropic bond-descriptors of molecular information systems in local resolution
Abstract The communication theory of the chemical bond is extended to the local description of electron distributions in molecules. The key concepts of the molecular information channel in local resolution as well as its average-“noise” (conditional-entropy) and information-flow (mutual-information)...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Nalewajski, Roman F. [verfasserIn] |
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| Format: |
Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2007 |
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| Schlagwörter: |
Molecular communication systems |
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| Anmerkung: |
© Springer Science+Business Media, LLC 2007 |
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| Übergeordnetes Werk: |
Enthalten in: Journal of mathematical chemistry - Springer Netherlands, 1987, 44(2007), 2 vom: 08. Dez., Seite 419-445 |
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| Übergeordnetes Werk: |
volume:44 ; year:2007 ; number:2 ; day:08 ; month:12 ; pages:419-445 |
| Links: |
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| DOI / URN: |
10.1007/s10910-007-9318-7 |
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OLC2060410592 |
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| 520 | |a Abstract The communication theory of the chemical bond is extended to the local description of electron distributions in molecules. The key concepts of the molecular information channel in local resolution as well as its average-“noise” (conditional-entropy) and information-flow (mutual-information) descriptors are introduced. For a given electron density the information propagation in molecular communication system is compared for the Hartree system of non-interacting spin-less particles, the Kohn–Sham system of non-interacting fermions, and the real molecular system of interacting electrons, in order to separate the effects due to the exchange and Coulomb correlation. The stockholder partition of the molecular electron density into pieces attributed to atoms-in-molecules (AIM) is used to explore the effects due to the inter- and intra-atomic scattering of the electron probability in the local description. In this atomic resolution of a diatomic molecule several illustrative molecular information systems are investigated, which differ in the admissible level of the information scattering between infinitesimal local volume elements. First, the parallel arrangement of the AIM sub-channels, which allows only for the intra-atomic non-local probability scattering, is examined and the relevant grouping-rules are established for combining the atomic entropy/information data into the bond indices of the molecule as a whole. Next, the vertical Hirshfeld channel, admitting only the inter-atomic, local scattering of the electron probability, is used to probe the entropy non-additivity in both the molecular and promolecular systems. Finally, the truly non-local channel of independent atoms in the Hartree limit is discussed, to extract differences in the entropy/information bond descriptors due to the inter-atomic probability scattering. | ||
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10.1007/s10910-007-9318-7 doi (DE-627)OLC2060410592 (DE-He213)s10910-007-9318-7-p DE-627 ger DE-627 rakwb eng 510 540 VZ Nalewajski, Roman F. verfasserin aut Entropic bond-descriptors of molecular information systems in local resolution 2007 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer Science+Business Media, LLC 2007 Abstract The communication theory of the chemical bond is extended to the local description of electron distributions in molecules. The key concepts of the molecular information channel in local resolution as well as its average-“noise” (conditional-entropy) and information-flow (mutual-information) descriptors are introduced. For a given electron density the information propagation in molecular communication system is compared for the Hartree system of non-interacting spin-less particles, the Kohn–Sham system of non-interacting fermions, and the real molecular system of interacting electrons, in order to separate the effects due to the exchange and Coulomb correlation. The stockholder partition of the molecular electron density into pieces attributed to atoms-in-molecules (AIM) is used to explore the effects due to the inter- and intra-atomic scattering of the electron probability in the local description. In this atomic resolution of a diatomic molecule several illustrative molecular information systems are investigated, which differ in the admissible level of the information scattering between infinitesimal local volume elements. First, the parallel arrangement of the AIM sub-channels, which allows only for the intra-atomic non-local probability scattering, is examined and the relevant grouping-rules are established for combining the atomic entropy/information data into the bond indices of the molecule as a whole. Next, the vertical Hirshfeld channel, admitting only the inter-atomic, local scattering of the electron probability, is used to probe the entropy non-additivity in both the molecular and promolecular systems. Finally, the truly non-local channel of independent atoms in the Hartree limit is discussed, to extract differences in the entropy/information bond descriptors due to the inter-atomic probability scattering. Atoms-in-molecules Chemical-bond components Electron correlation Electronic structure theory Entropy covalency Information ionicity Information theory Molecular communication systems Probability scattering in molecules Stockholder atoms-in-molecules Enthalten in Journal of mathematical chemistry Springer Netherlands, 1987 44(2007), 2 vom: 08. Dez., Seite 419-445 (DE-627)129246441 (DE-600)59132-4 (DE-576)27906036X 0259-9791 nnns volume:44 year:2007 number:2 day:08 month:12 pages:419-445 https://doi.org/10.1007/s10910-007-9318-7 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-CHE SSG-OLC-MAT SSG-OLC-PHA SSG-OLC-DE-84 SSG-OPC-MAT GBV_ILN_70 GBV_ILN_2409 GBV_ILN_4012 AR 44 2007 2 08 12 419-445 |
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10.1007/s10910-007-9318-7 doi (DE-627)OLC2060410592 (DE-He213)s10910-007-9318-7-p DE-627 ger DE-627 rakwb eng 510 540 VZ Nalewajski, Roman F. verfasserin aut Entropic bond-descriptors of molecular information systems in local resolution 2007 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer Science+Business Media, LLC 2007 Abstract The communication theory of the chemical bond is extended to the local description of electron distributions in molecules. The key concepts of the molecular information channel in local resolution as well as its average-“noise” (conditional-entropy) and information-flow (mutual-information) descriptors are introduced. For a given electron density the information propagation in molecular communication system is compared for the Hartree system of non-interacting spin-less particles, the Kohn–Sham system of non-interacting fermions, and the real molecular system of interacting electrons, in order to separate the effects due to the exchange and Coulomb correlation. The stockholder partition of the molecular electron density into pieces attributed to atoms-in-molecules (AIM) is used to explore the effects due to the inter- and intra-atomic scattering of the electron probability in the local description. In this atomic resolution of a diatomic molecule several illustrative molecular information systems are investigated, which differ in the admissible level of the information scattering between infinitesimal local volume elements. First, the parallel arrangement of the AIM sub-channels, which allows only for the intra-atomic non-local probability scattering, is examined and the relevant grouping-rules are established for combining the atomic entropy/information data into the bond indices of the molecule as a whole. Next, the vertical Hirshfeld channel, admitting only the inter-atomic, local scattering of the electron probability, is used to probe the entropy non-additivity in both the molecular and promolecular systems. Finally, the truly non-local channel of independent atoms in the Hartree limit is discussed, to extract differences in the entropy/information bond descriptors due to the inter-atomic probability scattering. Atoms-in-molecules Chemical-bond components Electron correlation Electronic structure theory Entropy covalency Information ionicity Information theory Molecular communication systems Probability scattering in molecules Stockholder atoms-in-molecules Enthalten in Journal of mathematical chemistry Springer Netherlands, 1987 44(2007), 2 vom: 08. Dez., Seite 419-445 (DE-627)129246441 (DE-600)59132-4 (DE-576)27906036X 0259-9791 nnns volume:44 year:2007 number:2 day:08 month:12 pages:419-445 https://doi.org/10.1007/s10910-007-9318-7 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-CHE SSG-OLC-MAT SSG-OLC-PHA SSG-OLC-DE-84 SSG-OPC-MAT GBV_ILN_70 GBV_ILN_2409 GBV_ILN_4012 AR 44 2007 2 08 12 419-445 |
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10.1007/s10910-007-9318-7 doi (DE-627)OLC2060410592 (DE-He213)s10910-007-9318-7-p DE-627 ger DE-627 rakwb eng 510 540 VZ Nalewajski, Roman F. verfasserin aut Entropic bond-descriptors of molecular information systems in local resolution 2007 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer Science+Business Media, LLC 2007 Abstract The communication theory of the chemical bond is extended to the local description of electron distributions in molecules. The key concepts of the molecular information channel in local resolution as well as its average-“noise” (conditional-entropy) and information-flow (mutual-information) descriptors are introduced. For a given electron density the information propagation in molecular communication system is compared for the Hartree system of non-interacting spin-less particles, the Kohn–Sham system of non-interacting fermions, and the real molecular system of interacting electrons, in order to separate the effects due to the exchange and Coulomb correlation. The stockholder partition of the molecular electron density into pieces attributed to atoms-in-molecules (AIM) is used to explore the effects due to the inter- and intra-atomic scattering of the electron probability in the local description. In this atomic resolution of a diatomic molecule several illustrative molecular information systems are investigated, which differ in the admissible level of the information scattering between infinitesimal local volume elements. First, the parallel arrangement of the AIM sub-channels, which allows only for the intra-atomic non-local probability scattering, is examined and the relevant grouping-rules are established for combining the atomic entropy/information data into the bond indices of the molecule as a whole. Next, the vertical Hirshfeld channel, admitting only the inter-atomic, local scattering of the electron probability, is used to probe the entropy non-additivity in both the molecular and promolecular systems. Finally, the truly non-local channel of independent atoms in the Hartree limit is discussed, to extract differences in the entropy/information bond descriptors due to the inter-atomic probability scattering. Atoms-in-molecules Chemical-bond components Electron correlation Electronic structure theory Entropy covalency Information ionicity Information theory Molecular communication systems Probability scattering in molecules Stockholder atoms-in-molecules Enthalten in Journal of mathematical chemistry Springer Netherlands, 1987 44(2007), 2 vom: 08. Dez., Seite 419-445 (DE-627)129246441 (DE-600)59132-4 (DE-576)27906036X 0259-9791 nnns volume:44 year:2007 number:2 day:08 month:12 pages:419-445 https://doi.org/10.1007/s10910-007-9318-7 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-CHE SSG-OLC-MAT SSG-OLC-PHA SSG-OLC-DE-84 SSG-OPC-MAT GBV_ILN_70 GBV_ILN_2409 GBV_ILN_4012 AR 44 2007 2 08 12 419-445 |
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10.1007/s10910-007-9318-7 doi (DE-627)OLC2060410592 (DE-He213)s10910-007-9318-7-p DE-627 ger DE-627 rakwb eng 510 540 VZ Nalewajski, Roman F. verfasserin aut Entropic bond-descriptors of molecular information systems in local resolution 2007 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer Science+Business Media, LLC 2007 Abstract The communication theory of the chemical bond is extended to the local description of electron distributions in molecules. The key concepts of the molecular information channel in local resolution as well as its average-“noise” (conditional-entropy) and information-flow (mutual-information) descriptors are introduced. For a given electron density the information propagation in molecular communication system is compared for the Hartree system of non-interacting spin-less particles, the Kohn–Sham system of non-interacting fermions, and the real molecular system of interacting electrons, in order to separate the effects due to the exchange and Coulomb correlation. The stockholder partition of the molecular electron density into pieces attributed to atoms-in-molecules (AIM) is used to explore the effects due to the inter- and intra-atomic scattering of the electron probability in the local description. In this atomic resolution of a diatomic molecule several illustrative molecular information systems are investigated, which differ in the admissible level of the information scattering between infinitesimal local volume elements. First, the parallel arrangement of the AIM sub-channels, which allows only for the intra-atomic non-local probability scattering, is examined and the relevant grouping-rules are established for combining the atomic entropy/information data into the bond indices of the molecule as a whole. Next, the vertical Hirshfeld channel, admitting only the inter-atomic, local scattering of the electron probability, is used to probe the entropy non-additivity in both the molecular and promolecular systems. Finally, the truly non-local channel of independent atoms in the Hartree limit is discussed, to extract differences in the entropy/information bond descriptors due to the inter-atomic probability scattering. Atoms-in-molecules Chemical-bond components Electron correlation Electronic structure theory Entropy covalency Information ionicity Information theory Molecular communication systems Probability scattering in molecules Stockholder atoms-in-molecules Enthalten in Journal of mathematical chemistry Springer Netherlands, 1987 44(2007), 2 vom: 08. Dez., Seite 419-445 (DE-627)129246441 (DE-600)59132-4 (DE-576)27906036X 0259-9791 nnns volume:44 year:2007 number:2 day:08 month:12 pages:419-445 https://doi.org/10.1007/s10910-007-9318-7 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-CHE SSG-OLC-MAT SSG-OLC-PHA SSG-OLC-DE-84 SSG-OPC-MAT GBV_ILN_70 GBV_ILN_2409 GBV_ILN_4012 AR 44 2007 2 08 12 419-445 |
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10.1007/s10910-007-9318-7 doi (DE-627)OLC2060410592 (DE-He213)s10910-007-9318-7-p DE-627 ger DE-627 rakwb eng 510 540 VZ Nalewajski, Roman F. verfasserin aut Entropic bond-descriptors of molecular information systems in local resolution 2007 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer Science+Business Media, LLC 2007 Abstract The communication theory of the chemical bond is extended to the local description of electron distributions in molecules. The key concepts of the molecular information channel in local resolution as well as its average-“noise” (conditional-entropy) and information-flow (mutual-information) descriptors are introduced. For a given electron density the information propagation in molecular communication system is compared for the Hartree system of non-interacting spin-less particles, the Kohn–Sham system of non-interacting fermions, and the real molecular system of interacting electrons, in order to separate the effects due to the exchange and Coulomb correlation. The stockholder partition of the molecular electron density into pieces attributed to atoms-in-molecules (AIM) is used to explore the effects due to the inter- and intra-atomic scattering of the electron probability in the local description. In this atomic resolution of a diatomic molecule several illustrative molecular information systems are investigated, which differ in the admissible level of the information scattering between infinitesimal local volume elements. First, the parallel arrangement of the AIM sub-channels, which allows only for the intra-atomic non-local probability scattering, is examined and the relevant grouping-rules are established for combining the atomic entropy/information data into the bond indices of the molecule as a whole. Next, the vertical Hirshfeld channel, admitting only the inter-atomic, local scattering of the electron probability, is used to probe the entropy non-additivity in both the molecular and promolecular systems. Finally, the truly non-local channel of independent atoms in the Hartree limit is discussed, to extract differences in the entropy/information bond descriptors due to the inter-atomic probability scattering. Atoms-in-molecules Chemical-bond components Electron correlation Electronic structure theory Entropy covalency Information ionicity Information theory Molecular communication systems Probability scattering in molecules Stockholder atoms-in-molecules Enthalten in Journal of mathematical chemistry Springer Netherlands, 1987 44(2007), 2 vom: 08. Dez., Seite 419-445 (DE-627)129246441 (DE-600)59132-4 (DE-576)27906036X 0259-9791 nnns volume:44 year:2007 number:2 day:08 month:12 pages:419-445 https://doi.org/10.1007/s10910-007-9318-7 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-CHE SSG-OLC-MAT SSG-OLC-PHA SSG-OLC-DE-84 SSG-OPC-MAT GBV_ILN_70 GBV_ILN_2409 GBV_ILN_4012 AR 44 2007 2 08 12 419-445 |
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510 540 VZ Entropic bond-descriptors of molecular information systems in local resolution Atoms-in-molecules Chemical-bond components Electron correlation Electronic structure theory Entropy covalency Information ionicity Information theory Molecular communication systems Probability scattering in molecules Stockholder atoms-in-molecules |
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Entropic bond-descriptors of molecular information systems in local resolution |
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Entropic bond-descriptors of molecular information systems in local resolution |
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Nalewajski, Roman F. |
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entropic bond-descriptors of molecular information systems in local resolution |
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Entropic bond-descriptors of molecular information systems in local resolution |
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Abstract The communication theory of the chemical bond is extended to the local description of electron distributions in molecules. The key concepts of the molecular information channel in local resolution as well as its average-“noise” (conditional-entropy) and information-flow (mutual-information) descriptors are introduced. For a given electron density the information propagation in molecular communication system is compared for the Hartree system of non-interacting spin-less particles, the Kohn–Sham system of non-interacting fermions, and the real molecular system of interacting electrons, in order to separate the effects due to the exchange and Coulomb correlation. The stockholder partition of the molecular electron density into pieces attributed to atoms-in-molecules (AIM) is used to explore the effects due to the inter- and intra-atomic scattering of the electron probability in the local description. In this atomic resolution of a diatomic molecule several illustrative molecular information systems are investigated, which differ in the admissible level of the information scattering between infinitesimal local volume elements. First, the parallel arrangement of the AIM sub-channels, which allows only for the intra-atomic non-local probability scattering, is examined and the relevant grouping-rules are established for combining the atomic entropy/information data into the bond indices of the molecule as a whole. Next, the vertical Hirshfeld channel, admitting only the inter-atomic, local scattering of the electron probability, is used to probe the entropy non-additivity in both the molecular and promolecular systems. Finally, the truly non-local channel of independent atoms in the Hartree limit is discussed, to extract differences in the entropy/information bond descriptors due to the inter-atomic probability scattering. © Springer Science+Business Media, LLC 2007 |
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Abstract The communication theory of the chemical bond is extended to the local description of electron distributions in molecules. The key concepts of the molecular information channel in local resolution as well as its average-“noise” (conditional-entropy) and information-flow (mutual-information) descriptors are introduced. For a given electron density the information propagation in molecular communication system is compared for the Hartree system of non-interacting spin-less particles, the Kohn–Sham system of non-interacting fermions, and the real molecular system of interacting electrons, in order to separate the effects due to the exchange and Coulomb correlation. The stockholder partition of the molecular electron density into pieces attributed to atoms-in-molecules (AIM) is used to explore the effects due to the inter- and intra-atomic scattering of the electron probability in the local description. In this atomic resolution of a diatomic molecule several illustrative molecular information systems are investigated, which differ in the admissible level of the information scattering between infinitesimal local volume elements. First, the parallel arrangement of the AIM sub-channels, which allows only for the intra-atomic non-local probability scattering, is examined and the relevant grouping-rules are established for combining the atomic entropy/information data into the bond indices of the molecule as a whole. Next, the vertical Hirshfeld channel, admitting only the inter-atomic, local scattering of the electron probability, is used to probe the entropy non-additivity in both the molecular and promolecular systems. Finally, the truly non-local channel of independent atoms in the Hartree limit is discussed, to extract differences in the entropy/information bond descriptors due to the inter-atomic probability scattering. © Springer Science+Business Media, LLC 2007 |
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Abstract The communication theory of the chemical bond is extended to the local description of electron distributions in molecules. The key concepts of the molecular information channel in local resolution as well as its average-“noise” (conditional-entropy) and information-flow (mutual-information) descriptors are introduced. For a given electron density the information propagation in molecular communication system is compared for the Hartree system of non-interacting spin-less particles, the Kohn–Sham system of non-interacting fermions, and the real molecular system of interacting electrons, in order to separate the effects due to the exchange and Coulomb correlation. The stockholder partition of the molecular electron density into pieces attributed to atoms-in-molecules (AIM) is used to explore the effects due to the inter- and intra-atomic scattering of the electron probability in the local description. In this atomic resolution of a diatomic molecule several illustrative molecular information systems are investigated, which differ in the admissible level of the information scattering between infinitesimal local volume elements. First, the parallel arrangement of the AIM sub-channels, which allows only for the intra-atomic non-local probability scattering, is examined and the relevant grouping-rules are established for combining the atomic entropy/information data into the bond indices of the molecule as a whole. Next, the vertical Hirshfeld channel, admitting only the inter-atomic, local scattering of the electron probability, is used to probe the entropy non-additivity in both the molecular and promolecular systems. Finally, the truly non-local channel of independent atoms in the Hartree limit is discussed, to extract differences in the entropy/information bond descriptors due to the inter-atomic probability scattering. © Springer Science+Business Media, LLC 2007 |
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