Charge sensitivity approach to electronic structure and chemical reactivity:
Charge Sensitivity Analysis (CSA) represents a linear response treatment of molecular systems, based upon the chemical potential and hardness/softness concepts established within density functional theory (DFT). Recently, it has been shown to provide an attractive framework leading to novel approach...
Gespeichert in:
1. Verfasser: | |
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Format: | Elektronisch E-Book |
Sprache: | English |
Veröffentlicht: |
Singapore
World Scientific Pub. Co.
c1997
|
Schriftenreihe: | Advanced series in physical chemistry
vol. 8 |
Schlagworte: | |
Online-Zugang: | FHN01 Volltext |
Zusammenfassung: | Charge Sensitivity Analysis (CSA) represents a linear response treatment of molecular systems, based upon the chemical potential and hardness/softness concepts established within density functional theory (DFT). Recently, it has been shown to provide an attractive framework leading to novel approaches to chemical reactivity of open systems. The monograph presents the conceptual and methodological basis of the CSA covering its DFT roots, alternative resolutions and representations, sensitivities of closed and open atomic and molecular systems, charge stability criteria and relaxational effects due to the system environment, and alternative collective modes of charge redistribution. The CSA interaction energy in donor–acceptor systems is investigated in the second-order approximation. In particular, the relaxational contributions to the chemical potential, hardness and softness quantities are examined and their physical implications are summarized. The charge sensitivity concepts for reactive systems include: one- and two-reactant reactivity criteria, mapping relations between equilibrium displacements in the electron population and nuclear position spaces, the intersecting state model of charge transfer processes, intermediate hardness decoupling modes and the minimum energy coordinates, all defined in the electron population space. The conceptual developments are illustrated using recent qualitative and quantitative results on selected molecules, catalytic clusters and chemisorption systems. The CSA description is shown to connect directly to intuitive concepts and rules of chemistry, e.g., those related to interactions between hard/soft acids and bases |
Beschreibung: | xiv, 295 p. ill |
ISBN: | 9789812831002 |
Internformat
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520 | |a Charge Sensitivity Analysis (CSA) represents a linear response treatment of molecular systems, based upon the chemical potential and hardness/softness concepts established within density functional theory (DFT). Recently, it has been shown to provide an attractive framework leading to novel approaches to chemical reactivity of open systems. The monograph presents the conceptual and methodological basis of the CSA covering its DFT roots, alternative resolutions and representations, sensitivities of closed and open atomic and molecular systems, charge stability criteria and relaxational effects due to the system environment, and alternative collective modes of charge redistribution. The CSA interaction energy in donor–acceptor systems is investigated in the second-order approximation. In particular, the relaxational contributions to the chemical potential, hardness and softness quantities are examined and their physical implications are summarized. The charge sensitivity concepts for reactive systems include: one- and two-reactant reactivity criteria, mapping relations between equilibrium displacements in the electron population and nuclear position spaces, the intersecting state model of charge transfer processes, intermediate hardness decoupling modes and the minimum energy coordinates, all defined in the electron population space. The conceptual developments are illustrated using recent qualitative and quantitative results on selected molecules, catalytic clusters and chemisorption systems. The CSA description is shown to connect directly to intuitive concepts and rules of chemistry, e.g., those related to interactions between hard/soft acids and bases | ||
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Datensatz im Suchindex
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author | Nalewajski, R. F. |
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dewey-search | 541.28 |
dewey-sort | 3541.28 |
dewey-tens | 540 - Chemistry and allied sciences |
discipline | Chemie / Pharmazie |
format | Electronic eBook |
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institution | BVB |
isbn | 9789812831002 |
language | English |
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spelling | Nalewajski, R. F. Verfasser aut Charge sensitivity approach to electronic structure and chemical reactivity Roman F. Nalewajski, Jacek Korchowiec Singapore World Scientific Pub. Co. c1997 xiv, 295 p. ill txt rdacontent c rdamedia cr rdacarrier Advanced series in physical chemistry vol. 8 Charge Sensitivity Analysis (CSA) represents a linear response treatment of molecular systems, based upon the chemical potential and hardness/softness concepts established within density functional theory (DFT). Recently, it has been shown to provide an attractive framework leading to novel approaches to chemical reactivity of open systems. The monograph presents the conceptual and methodological basis of the CSA covering its DFT roots, alternative resolutions and representations, sensitivities of closed and open atomic and molecular systems, charge stability criteria and relaxational effects due to the system environment, and alternative collective modes of charge redistribution. The CSA interaction energy in donor–acceptor systems is investigated in the second-order approximation. In particular, the relaxational contributions to the chemical potential, hardness and softness quantities are examined and their physical implications are summarized. The charge sensitivity concepts for reactive systems include: one- and two-reactant reactivity criteria, mapping relations between equilibrium displacements in the electron population and nuclear position spaces, the intersecting state model of charge transfer processes, intermediate hardness decoupling modes and the minimum energy coordinates, all defined in the electron population space. The conceptual developments are illustrated using recent qualitative and quantitative results on selected molecules, catalytic clusters and chemisorption systems. The CSA description is shown to connect directly to intuitive concepts and rules of chemistry, e.g., those related to interactions between hard/soft acids and bases Reactivity (Chemistry) Electronic structure Räumliche Verteilung (DE-588)4121550-3 gnd rswk-swf Elektronendichte (DE-588)4151864-0 gnd rswk-swf Reaktivität (DE-588)4208182-8 gnd rswk-swf Elektronendichte (DE-588)4151864-0 s Räumliche Verteilung (DE-588)4121550-3 s Reaktivität (DE-588)4208182-8 s 1\p DE-604 Korchowiec, Jacek Sonstige oth Erscheint auch als Druck-Ausgabe 9789810222451 Erscheint auch als Druck-Ausgabe 9810222459 http://www.worldscientific.com/worldscibooks/10.1142/2735#t=toc Verlag URL des Erstveroeffentlichers Volltext 1\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk |
spellingShingle | Nalewajski, R. F. Charge sensitivity approach to electronic structure and chemical reactivity Reactivity (Chemistry) Electronic structure Räumliche Verteilung (DE-588)4121550-3 gnd Elektronendichte (DE-588)4151864-0 gnd Reaktivität (DE-588)4208182-8 gnd |
subject_GND | (DE-588)4121550-3 (DE-588)4151864-0 (DE-588)4208182-8 |
title | Charge sensitivity approach to electronic structure and chemical reactivity |
title_auth | Charge sensitivity approach to electronic structure and chemical reactivity |
title_exact_search | Charge sensitivity approach to electronic structure and chemical reactivity |
title_full | Charge sensitivity approach to electronic structure and chemical reactivity Roman F. Nalewajski, Jacek Korchowiec |
title_fullStr | Charge sensitivity approach to electronic structure and chemical reactivity Roman F. Nalewajski, Jacek Korchowiec |
title_full_unstemmed | Charge sensitivity approach to electronic structure and chemical reactivity Roman F. Nalewajski, Jacek Korchowiec |
title_short | Charge sensitivity approach to electronic structure and chemical reactivity |
title_sort | charge sensitivity approach to electronic structure and chemical reactivity |
topic | Reactivity (Chemistry) Electronic structure Räumliche Verteilung (DE-588)4121550-3 gnd Elektronendichte (DE-588)4151864-0 gnd Reaktivität (DE-588)4208182-8 gnd |
topic_facet | Reactivity (Chemistry) Electronic structure Räumliche Verteilung Elektronendichte Reaktivität |
url | http://www.worldscientific.com/worldscibooks/10.1142/2735#t=toc |
work_keys_str_mv | AT nalewajskirf chargesensitivityapproachtoelectronicstructureandchemicalreactivity AT korchowiecjacek chargesensitivityapproachtoelectronicstructureandchemicalreactivity |