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...
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| Format: | Elektronisch E-Book |
| Sprache: | English |
| Veröffentlicht: |
Singapore ; River Edge, NJ :
World Scientific,
©1997.
|
| Schriftenreihe: | Advanced series in physical chemistry ;
vol. 8. |
| Schlagworte: | |
| Online-Zugang: | 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: | 1 online resource (xiv, 295 pages) : illustrations |
| Bibliographie: | Includes bibliographical references (pages 279-284) and index. |
| ISBN: | 9789812831002 9812831002 |
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| 245 | 1 | 0 | |a Charge sensitivity approach to electronic structure and chemical reactivity / |c Roman F. Nalewajski, Jacek Korchowiec. |
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| 505 | 0 | 0 | |g 1. |t Introductory Survey -- |g 2. |t Atomic Charge Sensitivities -- |g 3. |t Concepts and Relations of Molecular Charge Sensitivity Analysis -- |g 4. |t Concepts for Chemical Reactivity -- |g 5. |t Illustrative Applications to Model Catalytic Systems -- |g 6. |t Charge Sensitivities in Kohn-Sham Theory -- |g 7. |t Elements of the Orbitally-Resolved CSA -- |g App. A. |t Variational Principle for the Fukui Function and the Minimum Hardness Principle -- |g App. B. |t Relaxed Fragment Transformation of the Hardness Matrix in M = (A/B) Systems -- |g App. C. |t The AIM/PNM-Resolved Intersecting-State Model -- |g App. D. |t Bond-Multiplicities From One-Determinantal, Difference Approach -- |g App. E. |t GUHF and UHF Energy Expressions and Their Derivatives with Respect to the Spin-Resolved Density Matrices. |
| 588 | 0 | |a Print version record. | |
| 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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| adam_text | |
| any_adam_object | |
| author | Nalewajski, R. F. (Roman F.) |
| author2 | Korchowiec, Jacek |
| author2_role | |
| author2_variant | j k jk |
| author_GND | http://id.loc.gov/authorities/names/nr96040619 |
| author_facet | Nalewajski, R. F. (Roman F.) Korchowiec, Jacek |
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| contents | Introductory Survey -- Atomic Charge Sensitivities -- Concepts and Relations of Molecular Charge Sensitivity Analysis -- Concepts for Chemical Reactivity -- Illustrative Applications to Model Catalytic Systems -- Charge Sensitivities in Kohn-Sham Theory -- Elements of the Orbitally-Resolved CSA -- Variational Principle for the Fukui Function and the Minimum Hardness Principle -- Relaxed Fragment Transformation of the Hardness Matrix in M = (A/B) Systems -- The AIM/PNM-Resolved Intersecting-State Model -- Bond-Multiplicities From One-Determinantal, Difference Approach -- GUHF and UHF Energy Expressions and Their Derivatives with Respect to the Spin-Resolved Density Matrices. |
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| discipline | Chemie / Pharmazie |
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| id | ZDB-4-EBA-ocn842930114 |
| illustrated | Illustrated |
| indexdate | 2024-11-27T13:25:20Z |
| institution | BVB |
| isbn | 9789812831002 9812831002 |
| language | English |
| oclc_num | 842930114 |
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| physical | 1 online resource (xiv, 295 pages) : illustrations |
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| publisher | World Scientific, |
| record_format | marc |
| series | Advanced series in physical chemistry ; |
| series2 | Advanced series in physical chemistry ; |
| spelling | Nalewajski, R. F. (Roman F.) https://id.oclc.org/worldcat/entity/E39PBJhX4JhKcRQM6YFYQyf6rq http://id.loc.gov/authorities/names/nr96040619 Charge sensitivity approach to electronic structure and chemical reactivity / Roman F. Nalewajski, Jacek Korchowiec. Singapore ; River Edge, NJ : World Scientific, ©1997. 1 online resource (xiv, 295 pages) : illustrations text txt rdacontent computer c rdamedia online resource cr rdacarrier Advanced series in physical chemistry ; vol. 8 Includes bibliographical references (pages 279-284) and index. 1. Introductory Survey -- 2. Atomic Charge Sensitivities -- 3. Concepts and Relations of Molecular Charge Sensitivity Analysis -- 4. Concepts for Chemical Reactivity -- 5. Illustrative Applications to Model Catalytic Systems -- 6. Charge Sensitivities in Kohn-Sham Theory -- 7. Elements of the Orbitally-Resolved CSA -- App. A. Variational Principle for the Fukui Function and the Minimum Hardness Principle -- App. B. Relaxed Fragment Transformation of the Hardness Matrix in M = (A/B) Systems -- App. C. The AIM/PNM-Resolved Intersecting-State Model -- App. D. Bond-Multiplicities From One-Determinantal, Difference Approach -- App. E. GUHF and UHF Energy Expressions and Their Derivatives with Respect to the Spin-Resolved Density Matrices. Print version record. 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) http://id.loc.gov/authorities/subjects/sh85111634 Electronic structure. http://id.loc.gov/authorities/subjects/sh85042372 Réactivité (Chimie) Structure électronique. SCIENCE Chemistry Physical & Theoretical. bisacsh Electronic structure fast Reactivity (Chemistry) fast Elektronendichte gnd http://d-nb.info/gnd/4151864-0 Reaktivität gnd http://d-nb.info/gnd/4208182-8 Räumliche Verteilung gnd http://d-nb.info/gnd/4121550-3 Korchowiec, Jacek. has work: Charge sensitivity approach to electronic structure and chemical reactivity (Text) https://id.oclc.org/worldcat/entity/E39PCH7prJRJ7KHTJphhCrgVG3 https://id.oclc.org/worldcat/ontology/hasWork Print version: Nalewajski, R.F. (Roman F.). Charge sensitivity approach to electronic structure and chemical reactivity. Singapore ; River Edge, NJ : World Scientific, ©1997 9810222459 (OCoLC)36780944 Advanced series in physical chemistry ; vol. 8. http://id.loc.gov/authorities/names/n93112867 FWS01 ZDB-4-EBA FWS_PDA_EBA https://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&AN=564429 Volltext |
| spellingShingle | Nalewajski, R. F. (Roman F.) Charge sensitivity approach to electronic structure and chemical reactivity / Advanced series in physical chemistry ; Introductory Survey -- Atomic Charge Sensitivities -- Concepts and Relations of Molecular Charge Sensitivity Analysis -- Concepts for Chemical Reactivity -- Illustrative Applications to Model Catalytic Systems -- Charge Sensitivities in Kohn-Sham Theory -- Elements of the Orbitally-Resolved CSA -- Variational Principle for the Fukui Function and the Minimum Hardness Principle -- Relaxed Fragment Transformation of the Hardness Matrix in M = (A/B) Systems -- The AIM/PNM-Resolved Intersecting-State Model -- Bond-Multiplicities From One-Determinantal, Difference Approach -- GUHF and UHF Energy Expressions and Their Derivatives with Respect to the Spin-Resolved Density Matrices. Reactivity (Chemistry) http://id.loc.gov/authorities/subjects/sh85111634 Electronic structure. http://id.loc.gov/authorities/subjects/sh85042372 Réactivité (Chimie) Structure électronique. SCIENCE Chemistry Physical & Theoretical. bisacsh Electronic structure fast Reactivity (Chemistry) fast Elektronendichte gnd http://d-nb.info/gnd/4151864-0 Reaktivität gnd http://d-nb.info/gnd/4208182-8 Räumliche Verteilung gnd http://d-nb.info/gnd/4121550-3 |
| subject_GND | http://id.loc.gov/authorities/subjects/sh85111634 http://id.loc.gov/authorities/subjects/sh85042372 http://d-nb.info/gnd/4151864-0 http://d-nb.info/gnd/4208182-8 http://d-nb.info/gnd/4121550-3 |
| title | Charge sensitivity approach to electronic structure and chemical reactivity / |
| title_alt | Introductory Survey -- Atomic Charge Sensitivities -- Concepts and Relations of Molecular Charge Sensitivity Analysis -- Concepts for Chemical Reactivity -- Illustrative Applications to Model Catalytic Systems -- Charge Sensitivities in Kohn-Sham Theory -- Elements of the Orbitally-Resolved CSA -- Variational Principle for the Fukui Function and the Minimum Hardness Principle -- Relaxed Fragment Transformation of the Hardness Matrix in M = (A/B) Systems -- The AIM/PNM-Resolved Intersecting-State Model -- Bond-Multiplicities From One-Determinantal, Difference Approach -- GUHF and UHF Energy Expressions and Their Derivatives with Respect to the Spin-Resolved Density Matrices. |
| 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) http://id.loc.gov/authorities/subjects/sh85111634 Electronic structure. http://id.loc.gov/authorities/subjects/sh85042372 Réactivité (Chimie) Structure électronique. SCIENCE Chemistry Physical & Theoretical. bisacsh Electronic structure fast Reactivity (Chemistry) fast Elektronendichte gnd http://d-nb.info/gnd/4151864-0 Reaktivität gnd http://d-nb.info/gnd/4208182-8 Räumliche Verteilung gnd http://d-nb.info/gnd/4121550-3 |
| topic_facet | Reactivity (Chemistry) Electronic structure. Réactivité (Chimie) Structure électronique. SCIENCE Chemistry Physical & Theoretical. Electronic structure Elektronendichte Reaktivität Räumliche Verteilung |
| url | https://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&AN=564429 |
| work_keys_str_mv | AT nalewajskirf chargesensitivityapproachtoelectronicstructureandchemicalreactivity AT korchowiecjacek chargesensitivityapproachtoelectronicstructureandchemicalreactivity |