Density-Functional Theory of Atoms and Molecules
Seiten
1995
Oxford University Press Inc (Verlag)
978-0-19-509276-9 (ISBN)
Oxford University Press Inc (Verlag)
978-0-19-509276-9 (ISBN)
Provides an account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. This book contains a discussion of the chemical potential and its derivatives. It is intended for physicists, chemists, and advanced students in chemistry.
This book is a rigorous, unified account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. Containing a detailed discussion of the chemical potential and its derivatives, it provides an understanding of the concepts of electronegativity, hardness and softness, and chemical reactivity. Both the Hohenberg-Kohn-Sham and the Levy-Lieb derivations of the basic theorems are presented, and extensive references to the literature are included. Two introductory chapters and several appendices provide all the background material necessary beyond a knowledge of elementary quantum theory. The book is intended for physicists, chemists, and advanced students in chemistry.
This book is a rigorous, unified account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. Containing a detailed discussion of the chemical potential and its derivatives, it provides an understanding of the concepts of electronegativity, hardness and softness, and chemical reactivity. Both the Hohenberg-Kohn-Sham and the Levy-Lieb derivations of the basic theorems are presented, and extensive references to the literature are included. Two introductory chapters and several appendices provide all the background material necessary beyond a knowledge of elementary quantum theory. The book is intended for physicists, chemists, and advanced students in chemistry.
1. Elementary Wave Mechanics ; 2. Density Matrices ; 3. Density-Functional Theory ; 4. The Chemical Potential ; 5. Chemical Potential Derivatives ; 6. Thomas-Fermi and Related Models ; 7. The Kohn-Sham Method: Basic Principles ; 8. The Kohn-Sham Method: Elaboration ; 9. Extensions ; 10. Aspects of Atoms and Molecules ; 11. Miscellany
| Erscheint lt. Verlag | 5.1.1995 |
|---|---|
| Reihe/Serie | International Series of Monographs on Chemistry ; 16 |
| Zusatzinfo | 17 illus. |
| Verlagsort | New York |
| Sprache | englisch |
| Maße | 153 x 229 mm |
| Gewicht | 517 g |
| Themenwelt | Naturwissenschaften ► Chemie ► Physikalische Chemie |
| Naturwissenschaften ► Physik / Astronomie ► Atom- / Kern- / Molekularphysik | |
| ISBN-10 | 0-19-509276-7 / 0195092767 |
| ISBN-13 | 978-0-19-509276-9 / 9780195092769 |
| Zustand | Neuware |
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