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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Detalles Bibliográficos
Clasificación:Libro Electrónico
Autor principal: Nalewajski, R. F. (Roman F.)
Otros Autores: Korchowiec, Jacek
Formato: Electrónico eBook
Idioma:Inglés
Publicado: Singapore ; River Edge, NJ : World Scientific, ©1997.
Colección:Advanced series in physical chemistry ; vol. 8.
Temas:
Reactivity (Chemistry)
Electronic structure.
Réactivité (Chimie)
Structure électronique.
SCIENCE > Chemistry > Physical & Theoretical.
Elektronendichte
Reaktivität
Räumliche Verteilung
Acceso en línea:Texto completo
Tabla de Contenidos:
  • 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.

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