Kohn-Sham description of equilibria and charge transfer in reactive systems
The pure- and mixed-state descriptions of the charge transfer (CT) between complementary molecular subsystems are compared at the two- and three-state approximation levels. The CT chemical potential and hardness derivatives of the resulting energy expressions are discussed. The Kohn-Sham approach to...
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E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
1998 |
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| Umfang: |
15 |
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| Reproduktion: |
Wiley InterScience Backfile Collection 1832-2000 |
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| Übergeordnetes Werk: |
in: International Journal of Quantum Chemistry - New York, NY : Wiley, 69(1998) vom: Apr., Seite 591-605 |
| Übergeordnetes Werk: |
volume:69 ; year:1998 ; month:04 ; pages:591-605 ; extent:15 |
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| 520 | |a The pure- and mixed-state descriptions of the charge transfer (CT) between complementary molecular subsystems are compared at the two- and three-state approximation levels. The CT chemical potential and hardness derivatives of the resulting energy expressions are discussed. The Kohn-Sham approach to the equilibria in such mutually closed, interacting subsystems is presented and specific algorithms for calculating the hardness matrix and Fukui functions (FF) in the reactant resolution are presented. The orbital relaxation accompanying populational displacements on subsystems is examined in a more detail and the in situ FF are expressed in terms of the FF matrix of reactants. The hardness matrix equalization rule is derived. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 591-605, 1998 | ||
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(DE-627)NLEJ162751125 DE-627 ger DE-627 rakwb eng Kohn-Sham description of equilibria and charge transfer in reactive systems 1998 15 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier The pure- and mixed-state descriptions of the charge transfer (CT) between complementary molecular subsystems are compared at the two- and three-state approximation levels. The CT chemical potential and hardness derivatives of the resulting energy expressions are discussed. The Kohn-Sham approach to the equilibria in such mutually closed, interacting subsystems is presented and specific algorithms for calculating the hardness matrix and Fukui functions (FF) in the reactant resolution are presented. The orbital relaxation accompanying populational displacements on subsystems is examined in a more detail and the in situ FF are expressed in terms of the FF matrix of reactants. The hardness matrix equalization rule is derived. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 591-605, 1998 Wiley InterScience Backfile Collection 1832-2000 Nalewajski, Roman F. oth in International Journal of Quantum Chemistry New York, NY : Wiley 69(1998) vom: Apr., Seite 591-605 (DE-627)NLEJ159071186 (DE-600)1475014-4 0020-7608 nnns volume:69 year:1998 month:04 pages:591-605 extent:15 http://dx.doi.org/10.1002/(SICI)1097-461X(1998)69:4<591::AID-QUA17>3.0.CO;2-2 text/html Deutschlandweit zugänglich GBV_USEFLAG_U ZDB-1-WIS GBV_NL_ARTICLE AR 69 1998 4 591-605 15 |
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(DE-627)NLEJ162751125 DE-627 ger DE-627 rakwb eng Kohn-Sham description of equilibria and charge transfer in reactive systems 1998 15 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier The pure- and mixed-state descriptions of the charge transfer (CT) between complementary molecular subsystems are compared at the two- and three-state approximation levels. The CT chemical potential and hardness derivatives of the resulting energy expressions are discussed. The Kohn-Sham approach to the equilibria in such mutually closed, interacting subsystems is presented and specific algorithms for calculating the hardness matrix and Fukui functions (FF) in the reactant resolution are presented. The orbital relaxation accompanying populational displacements on subsystems is examined in a more detail and the in situ FF are expressed in terms of the FF matrix of reactants. The hardness matrix equalization rule is derived. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 591-605, 1998 Wiley InterScience Backfile Collection 1832-2000 Nalewajski, Roman F. oth in International Journal of Quantum Chemistry New York, NY : Wiley 69(1998) vom: Apr., Seite 591-605 (DE-627)NLEJ159071186 (DE-600)1475014-4 0020-7608 nnns volume:69 year:1998 month:04 pages:591-605 extent:15 http://dx.doi.org/10.1002/(SICI)1097-461X(1998)69:4<591::AID-QUA17>3.0.CO;2-2 text/html Deutschlandweit zugänglich GBV_USEFLAG_U ZDB-1-WIS GBV_NL_ARTICLE AR 69 1998 4 591-605 15 |
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(DE-627)NLEJ162751125 DE-627 ger DE-627 rakwb eng Kohn-Sham description of equilibria and charge transfer in reactive systems 1998 15 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier The pure- and mixed-state descriptions of the charge transfer (CT) between complementary molecular subsystems are compared at the two- and three-state approximation levels. The CT chemical potential and hardness derivatives of the resulting energy expressions are discussed. The Kohn-Sham approach to the equilibria in such mutually closed, interacting subsystems is presented and specific algorithms for calculating the hardness matrix and Fukui functions (FF) in the reactant resolution are presented. The orbital relaxation accompanying populational displacements on subsystems is examined in a more detail and the in situ FF are expressed in terms of the FF matrix of reactants. The hardness matrix equalization rule is derived. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 591-605, 1998 Wiley InterScience Backfile Collection 1832-2000 Nalewajski, Roman F. oth in International Journal of Quantum Chemistry New York, NY : Wiley 69(1998) vom: Apr., Seite 591-605 (DE-627)NLEJ159071186 (DE-600)1475014-4 0020-7608 nnns volume:69 year:1998 month:04 pages:591-605 extent:15 http://dx.doi.org/10.1002/(SICI)1097-461X(1998)69:4<591::AID-QUA17>3.0.CO;2-2 text/html Deutschlandweit zugänglich GBV_USEFLAG_U ZDB-1-WIS GBV_NL_ARTICLE AR 69 1998 4 591-605 15 |
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(DE-627)NLEJ162751125 DE-627 ger DE-627 rakwb eng Kohn-Sham description of equilibria and charge transfer in reactive systems 1998 15 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier The pure- and mixed-state descriptions of the charge transfer (CT) between complementary molecular subsystems are compared at the two- and three-state approximation levels. The CT chemical potential and hardness derivatives of the resulting energy expressions are discussed. The Kohn-Sham approach to the equilibria in such mutually closed, interacting subsystems is presented and specific algorithms for calculating the hardness matrix and Fukui functions (FF) in the reactant resolution are presented. The orbital relaxation accompanying populational displacements on subsystems is examined in a more detail and the in situ FF are expressed in terms of the FF matrix of reactants. The hardness matrix equalization rule is derived. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 591-605, 1998 Wiley InterScience Backfile Collection 1832-2000 Nalewajski, Roman F. oth in International Journal of Quantum Chemistry New York, NY : Wiley 69(1998) vom: Apr., Seite 591-605 (DE-627)NLEJ159071186 (DE-600)1475014-4 0020-7608 nnns volume:69 year:1998 month:04 pages:591-605 extent:15 http://dx.doi.org/10.1002/(SICI)1097-461X(1998)69:4<591::AID-QUA17>3.0.CO;2-2 text/html Deutschlandweit zugänglich GBV_USEFLAG_U ZDB-1-WIS GBV_NL_ARTICLE AR 69 1998 4 591-605 15 |
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(DE-627)NLEJ162751125 DE-627 ger DE-627 rakwb eng Kohn-Sham description of equilibria and charge transfer in reactive systems 1998 15 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier The pure- and mixed-state descriptions of the charge transfer (CT) between complementary molecular subsystems are compared at the two- and three-state approximation levels. The CT chemical potential and hardness derivatives of the resulting energy expressions are discussed. The Kohn-Sham approach to the equilibria in such mutually closed, interacting subsystems is presented and specific algorithms for calculating the hardness matrix and Fukui functions (FF) in the reactant resolution are presented. The orbital relaxation accompanying populational displacements on subsystems is examined in a more detail and the in situ FF are expressed in terms of the FF matrix of reactants. The hardness matrix equalization rule is derived. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 591-605, 1998 Wiley InterScience Backfile Collection 1832-2000 Nalewajski, Roman F. oth in International Journal of Quantum Chemistry New York, NY : Wiley 69(1998) vom: Apr., Seite 591-605 (DE-627)NLEJ159071186 (DE-600)1475014-4 0020-7608 nnns volume:69 year:1998 month:04 pages:591-605 extent:15 http://dx.doi.org/10.1002/(SICI)1097-461X(1998)69:4<591::AID-QUA17>3.0.CO;2-2 text/html Deutschlandweit zugänglich GBV_USEFLAG_U ZDB-1-WIS GBV_NL_ARTICLE AR 69 1998 4 591-605 15 |
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The pure- and mixed-state descriptions of the charge transfer (CT) between complementary molecular subsystems are compared at the two- and three-state approximation levels. The CT chemical potential and hardness derivatives of the resulting energy expressions are discussed. The Kohn-Sham approach to the equilibria in such mutually closed, interacting subsystems is presented and specific algorithms for calculating the hardness matrix and Fukui functions (FF) in the reactant resolution are presented. The orbital relaxation accompanying populational displacements on subsystems is examined in a more detail and the in situ FF are expressed in terms of the FF matrix of reactants. The hardness matrix equalization rule is derived. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 591-605, 1998 |
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The pure- and mixed-state descriptions of the charge transfer (CT) between complementary molecular subsystems are compared at the two- and three-state approximation levels. The CT chemical potential and hardness derivatives of the resulting energy expressions are discussed. The Kohn-Sham approach to the equilibria in such mutually closed, interacting subsystems is presented and specific algorithms for calculating the hardness matrix and Fukui functions (FF) in the reactant resolution are presented. The orbital relaxation accompanying populational displacements on subsystems is examined in a more detail and the in situ FF are expressed in terms of the FF matrix of reactants. The hardness matrix equalization rule is derived. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 591-605, 1998 |
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The pure- and mixed-state descriptions of the charge transfer (CT) between complementary molecular subsystems are compared at the two- and three-state approximation levels. The CT chemical potential and hardness derivatives of the resulting energy expressions are discussed. The Kohn-Sham approach to the equilibria in such mutually closed, interacting subsystems is presented and specific algorithms for calculating the hardness matrix and Fukui functions (FF) in the reactant resolution are presented. The orbital relaxation accompanying populational displacements on subsystems is examined in a more detail and the in situ FF are expressed in terms of the FF matrix of reactants. The hardness matrix equalization rule is derived. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 591-605, 1998 |
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