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Density-Functional Theory of Atoms and Molecules.
・ISBN 978-0-19-509276-9 paper US$ 300.00
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| 著者・編者 | Parr, Robert G. / Yang Weitao, |
|---|---|
| シリーズ | (International Series of Monographs on Chemistry 16) |
| 出版社 | (Oxford University Press Inc, US) |
| 出版年月 | 1995 |
| ページ数 | 352 pp. |
| 言語 | ENG |
| ニュース番号 | ＜A00-58071＞ |
解説
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.