Many-orbital probabilities and their entropy/information descriptors in orbital communication theory of the chemical bond
Abstract The joint/conditional “probability” measures of simultaneous many-orbital events in chemical bonds, which involve several basis functions, are derived within standard SCF LCAO MO description of molecular systems. These generalized projection/overlap quantities satisfy the symmetry propertie...
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Gespeichert in:
| Autor*in: |
Nalewajski, Roman F. [verfasserIn] |
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| Format: |
Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2009 |
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| Schlagwörter: |
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| Anmerkung: |
© Springer Science+Business Media, LLC 2009 |
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| Übergeordnetes Werk: |
Enthalten in: Journal of mathematical chemistry - Springer Netherlands, 1987, 47(2009), 2 vom: 16. Sept., Seite 692-708 |
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| Übergeordnetes Werk: |
volume:47 ; year:2009 ; number:2 ; day:16 ; month:09 ; pages:692-708 |
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| DOI / URN: |
10.1007/s10910-009-9595-4 |
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| 520 | |a Abstract The joint/conditional “probability” measures of simultaneous many-orbital events in chemical bonds, which involve several basis functions, are derived within standard SCF LCAO MO description of molecular systems. These generalized projection/overlap quantities satisfy the symmetry properties and sum rules of the ordinary probabilities, but can exhibit negative values. The associated information-theoretic descriptors of chemical bonds for a general case of several (dependent) orbital probability schemes are examined. The many-orbital theory extends the range of applications of the orbital communication theory to many classical issues in the theory of molecular electronic structure and chemical reactivity. Such probabilities are required in several molecular scenarios, e.g., bimolecular and catalytic reactivity, directing influence of ligands/substituents, the three-centre bonds, etc., which are also identified. Such an approach implies the effect of the IT-ionic activation of the chemisorbed reactants in catalytic systems. | ||
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| 650 | 4 | |a -orbital probabilities | |
| 650 | 4 | |a Molecular information systems | |
| 650 | 4 | |a Orbital communications in molecules | |
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10.1007/s10910-009-9595-4 doi (DE-627)OLC2060412595 (DE-He213)s10910-009-9595-4-p DE-627 ger DE-627 rakwb eng 510 540 VZ Nalewajski, Roman F. verfasserin aut Many-orbital probabilities and their entropy/information descriptors in orbital communication theory of the chemical bond 2009 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer Science+Business Media, LLC 2009 Abstract The joint/conditional “probability” measures of simultaneous many-orbital events in chemical bonds, which involve several basis functions, are derived within standard SCF LCAO MO description of molecular systems. These generalized projection/overlap quantities satisfy the symmetry properties and sum rules of the ordinary probabilities, but can exhibit negative values. The associated information-theoretic descriptors of chemical bonds for a general case of several (dependent) orbital probability schemes are examined. The many-orbital theory extends the range of applications of the orbital communication theory to many classical issues in the theory of molecular electronic structure and chemical reactivity. Such probabilities are required in several molecular scenarios, e.g., bimolecular and catalytic reactivity, directing influence of ligands/substituents, the three-centre bonds, etc., which are also identified. Such an approach implies the effect of the IT-ionic activation of the chemisorbed reactants in catalytic systems. Bond descriptors Catalytic systems Chemical bond theory Entropy covalency Information ionicity Information theory -orbital probabilities Molecular information systems Orbital communications in molecules Enthalten in Journal of mathematical chemistry Springer Netherlands, 1987 47(2009), 2 vom: 16. Sept., Seite 692-708 (DE-627)129246441 (DE-600)59132-4 (DE-576)27906036X 0259-9791 nnns volume:47 year:2009 number:2 day:16 month:09 pages:692-708 https://doi.org/10.1007/s10910-009-9595-4 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 47 2009 2 16 09 692-708 |
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10.1007/s10910-009-9595-4 doi (DE-627)OLC2060412595 (DE-He213)s10910-009-9595-4-p DE-627 ger DE-627 rakwb eng 510 540 VZ Nalewajski, Roman F. verfasserin aut Many-orbital probabilities and their entropy/information descriptors in orbital communication theory of the chemical bond 2009 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer Science+Business Media, LLC 2009 Abstract The joint/conditional “probability” measures of simultaneous many-orbital events in chemical bonds, which involve several basis functions, are derived within standard SCF LCAO MO description of molecular systems. These generalized projection/overlap quantities satisfy the symmetry properties and sum rules of the ordinary probabilities, but can exhibit negative values. The associated information-theoretic descriptors of chemical bonds for a general case of several (dependent) orbital probability schemes are examined. The many-orbital theory extends the range of applications of the orbital communication theory to many classical issues in the theory of molecular electronic structure and chemical reactivity. Such probabilities are required in several molecular scenarios, e.g., bimolecular and catalytic reactivity, directing influence of ligands/substituents, the three-centre bonds, etc., which are also identified. Such an approach implies the effect of the IT-ionic activation of the chemisorbed reactants in catalytic systems. Bond descriptors Catalytic systems Chemical bond theory Entropy covalency Information ionicity Information theory -orbital probabilities Molecular information systems Orbital communications in molecules Enthalten in Journal of mathematical chemistry Springer Netherlands, 1987 47(2009), 2 vom: 16. Sept., Seite 692-708 (DE-627)129246441 (DE-600)59132-4 (DE-576)27906036X 0259-9791 nnns volume:47 year:2009 number:2 day:16 month:09 pages:692-708 https://doi.org/10.1007/s10910-009-9595-4 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 47 2009 2 16 09 692-708 |
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10.1007/s10910-009-9595-4 doi (DE-627)OLC2060412595 (DE-He213)s10910-009-9595-4-p DE-627 ger DE-627 rakwb eng 510 540 VZ Nalewajski, Roman F. verfasserin aut Many-orbital probabilities and their entropy/information descriptors in orbital communication theory of the chemical bond 2009 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer Science+Business Media, LLC 2009 Abstract The joint/conditional “probability” measures of simultaneous many-orbital events in chemical bonds, which involve several basis functions, are derived within standard SCF LCAO MO description of molecular systems. These generalized projection/overlap quantities satisfy the symmetry properties and sum rules of the ordinary probabilities, but can exhibit negative values. The associated information-theoretic descriptors of chemical bonds for a general case of several (dependent) orbital probability schemes are examined. The many-orbital theory extends the range of applications of the orbital communication theory to many classical issues in the theory of molecular electronic structure and chemical reactivity. Such probabilities are required in several molecular scenarios, e.g., bimolecular and catalytic reactivity, directing influence of ligands/substituents, the three-centre bonds, etc., which are also identified. Such an approach implies the effect of the IT-ionic activation of the chemisorbed reactants in catalytic systems. Bond descriptors Catalytic systems Chemical bond theory Entropy covalency Information ionicity Information theory -orbital probabilities Molecular information systems Orbital communications in molecules Enthalten in Journal of mathematical chemistry Springer Netherlands, 1987 47(2009), 2 vom: 16. Sept., Seite 692-708 (DE-627)129246441 (DE-600)59132-4 (DE-576)27906036X 0259-9791 nnns volume:47 year:2009 number:2 day:16 month:09 pages:692-708 https://doi.org/10.1007/s10910-009-9595-4 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 47 2009 2 16 09 692-708 |
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10.1007/s10910-009-9595-4 doi (DE-627)OLC2060412595 (DE-He213)s10910-009-9595-4-p DE-627 ger DE-627 rakwb eng 510 540 VZ Nalewajski, Roman F. verfasserin aut Many-orbital probabilities and their entropy/information descriptors in orbital communication theory of the chemical bond 2009 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer Science+Business Media, LLC 2009 Abstract The joint/conditional “probability” measures of simultaneous many-orbital events in chemical bonds, which involve several basis functions, are derived within standard SCF LCAO MO description of molecular systems. These generalized projection/overlap quantities satisfy the symmetry properties and sum rules of the ordinary probabilities, but can exhibit negative values. The associated information-theoretic descriptors of chemical bonds for a general case of several (dependent) orbital probability schemes are examined. The many-orbital theory extends the range of applications of the orbital communication theory to many classical issues in the theory of molecular electronic structure and chemical reactivity. Such probabilities are required in several molecular scenarios, e.g., bimolecular and catalytic reactivity, directing influence of ligands/substituents, the three-centre bonds, etc., which are also identified. Such an approach implies the effect of the IT-ionic activation of the chemisorbed reactants in catalytic systems. Bond descriptors Catalytic systems Chemical bond theory Entropy covalency Information ionicity Information theory -orbital probabilities Molecular information systems Orbital communications in molecules Enthalten in Journal of mathematical chemistry Springer Netherlands, 1987 47(2009), 2 vom: 16. Sept., Seite 692-708 (DE-627)129246441 (DE-600)59132-4 (DE-576)27906036X 0259-9791 nnns volume:47 year:2009 number:2 day:16 month:09 pages:692-708 https://doi.org/10.1007/s10910-009-9595-4 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 47 2009 2 16 09 692-708 |
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Many-orbital probabilities and their entropy/information descriptors in orbital communication theory of the chemical bond |
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Abstract The joint/conditional “probability” measures of simultaneous many-orbital events in chemical bonds, which involve several basis functions, are derived within standard SCF LCAO MO description of molecular systems. These generalized projection/overlap quantities satisfy the symmetry properties and sum rules of the ordinary probabilities, but can exhibit negative values. The associated information-theoretic descriptors of chemical bonds for a general case of several (dependent) orbital probability schemes are examined. The many-orbital theory extends the range of applications of the orbital communication theory to many classical issues in the theory of molecular electronic structure and chemical reactivity. Such probabilities are required in several molecular scenarios, e.g., bimolecular and catalytic reactivity, directing influence of ligands/substituents, the three-centre bonds, etc., which are also identified. Such an approach implies the effect of the IT-ionic activation of the chemisorbed reactants in catalytic systems. © Springer Science+Business Media, LLC 2009 |
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Abstract The joint/conditional “probability” measures of simultaneous many-orbital events in chemical bonds, which involve several basis functions, are derived within standard SCF LCAO MO description of molecular systems. These generalized projection/overlap quantities satisfy the symmetry properties and sum rules of the ordinary probabilities, but can exhibit negative values. The associated information-theoretic descriptors of chemical bonds for a general case of several (dependent) orbital probability schemes are examined. The many-orbital theory extends the range of applications of the orbital communication theory to many classical issues in the theory of molecular electronic structure and chemical reactivity. Such probabilities are required in several molecular scenarios, e.g., bimolecular and catalytic reactivity, directing influence of ligands/substituents, the three-centre bonds, etc., which are also identified. Such an approach implies the effect of the IT-ionic activation of the chemisorbed reactants in catalytic systems. © Springer Science+Business Media, LLC 2009 |
| abstract_unstemmed |
Abstract The joint/conditional “probability” measures of simultaneous many-orbital events in chemical bonds, which involve several basis functions, are derived within standard SCF LCAO MO description of molecular systems. These generalized projection/overlap quantities satisfy the symmetry properties and sum rules of the ordinary probabilities, but can exhibit negative values. The associated information-theoretic descriptors of chemical bonds for a general case of several (dependent) orbital probability schemes are examined. The many-orbital theory extends the range of applications of the orbital communication theory to many classical issues in the theory of molecular electronic structure and chemical reactivity. Such probabilities are required in several molecular scenarios, e.g., bimolecular and catalytic reactivity, directing influence of ligands/substituents, the three-centre bonds, etc., which are also identified. Such an approach implies the effect of the IT-ionic activation of the chemisorbed reactants in catalytic systems. © Springer Science+Business Media, LLC 2009 |
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| title_short |
Many-orbital probabilities and their entropy/information descriptors in orbital communication theory of the chemical bond |
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https://doi.org/10.1007/s10910-009-9595-4 |
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