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Density-functional theory of atoms and molecules / / Robert G. Parr and Weitao Yang



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Autore: Parr Robert G. <1921-> Visualizza persona
Titolo: Density-functional theory of atoms and molecules / / Robert G. Parr and Weitao Yang Visualizza cluster
Pubblicazione: Oxford University Press ; ; Clarendon Press : , : New York, New York : , : Oxford, [England], , 1989
©1989
Descrizione fisica: 1 online resource (ix,333p. ) : ill
Disciplina: 530.4/1
Soggetto topico: Electronic structure
Density functionals
Quantum theory
Quantum chemistry
Persona (resp. second.): YangWeitao
Note generali: Previously issued in print: 1989.
Nota di bibliografia: Includes bibliographical references and indexes.
Nota di contenuto: 1. Elementary wave mechanics; 2. Density matrices; 3. Density-functional theory; 4. The chemical potential; 5. Chemical potental 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; Appendices: A. Functionals. B. Convex functions and functionals. C. Second quantization for fermions. D. The Wigner Distribution Function and the h semiclassical expansion. E. The uniform electron gas. F. Tables of values of electronegativities and hardnesses. G. The review literature of density-functional theory
Sommario/riassunto: This text 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 volume is intended for physicists, chemists, and advanced students in chemistry.
Titolo autorizzato: Density-functional theory of atoms and molecules  Visualizza cluster
ISBN: 0-19-756070-9
0-19-987872-2
9786610527700
0-19-535773-6
1-4294-0606-2
Formato: Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione: Inglese
Record Nr.: 9910785086803321
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
Serie: International series of monographs on chemistry ; ; 16.