A density functional theory and quantum theory of atomsin. Density functional theory of atoms and molecules springerlink. Density functional theory in chemistry springerlink. Yang, oxford university press, new york, oxford, 1989. Parr, density functional theory of atoms and molecules, in horizons of quantum chemistry, edited by k. Density functional theory of atoms and molecules free ebook download as pdf file. Densityfunctional theory of atoms and molecules by robert.
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. Molecularorbitaltheory amoreaccuratetheorythanvalencebondtheoryismolecular orbital. A density functional theory and quantum theory of atomsinmolecules analysis of the stability of niii complexes of some amino alcohol ligands. Densityfunctional theory of atoms and molecules robert. An alternative introduction to dft is presented here, drawing on ideas which are wellknown from. Density functional theory of atoms and molecules robert g. Academie internationale des sciences moleculaires quantiques international academy of quantum molecular science, vol 3. In molecularorbitaltheory,weimaginethat electronic. Density fluctuations as dooropener for diffusion on. Densityfunctional theory of atoms and molecules by robert g. Parr, 9780195092769, available at book depository with free delivery worldwide. An introduction to the electronic structure of atoms and molecules. Density functional theory of atoms and molecules robert g parr, weitao yang 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. Parr, yang weitao 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.
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. Density functional theory dft is one of the most widely used methods for ab initio calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Parr and weitao yang university of north carolina oxford university press new york clarendon press oxford elementary wave mechanics 1. Atomically resolved trajectories show a surprisingly fast diffusion of the o atoms, almost as fast as on the clean surface.