Density-Functional Theory of Atoms and Molecules

By Robert G. Parr and Yang Weitao

Book Overview

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.

• Format: Paperback
• Language: English
• ISBN: 0195092767
• ISBN13: 9780195092769
• Release Date: May 1994
• Publisher: Oxford University Press
• Length: 352 Pages
• Weight: 1.25 lbs.
• Dimensions: 0.9" x 6.0" x 9.0"