Density Functional Theory of Atoms and Molecules

Author: Robert G. Parr
Publisher: Oxford University Press
ISBN: 9780195357738
Format: PDF, Docs
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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.

The Fundamentals of Electron Density Density Matrix and Density Functional Theory in Atoms Molecules and the Solid State

Author: N.I. Gidopoulos
Publisher: Springer Science & Business Media
ISBN: 9401704090
Format: PDF, Kindle
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This volume records the proceedings of a Forum on The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State held at the Coseners' House, Abingdon-on-Thames, Oxon. over the period 31st May - 2nd June, 2002. The forum consisted of 26 oral and poster presentations followed by a discussion structure around questions and comments submitted by the participants (and others who had expressed an interest) in advance of the meeting. Quantum mechanics provides a theoretical foundation for our under standing of the structure and properties of atoms, molecules and the solid state in terms their component particles, electrons and nuclei. (Rel ativistic quantum mechanics is required for molecular systems contain ing heavy atoms.) However, the solution of the equations of quantum mechanics yields a function, a wave function, which depends on the co ordinates, both space and spin, of all of the particles in the system. This functions contains much more information than is required to yield the energy or other property.

Atoms in Molecules

Author: Richard F. W. Bader
Publisher: Oxford University Press
ISBN: 9780198551683
Format: PDF
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The molecular structure hypothesis--the proposition that a molecule is a collection of atoms linked by a network of bonds--provides the principal means of ordering and classifying observations in chemistry. It is not, however, directly related to the physics which govern the motions of atomic nuclei and electrons. This important book develops a theory establishing that molecular structure--with properties predicted and defined by the laws of quantum mechanics--can be explained in terms of underlying physics. As a result, the classification based upon the concept of atoms in molecules is freed from its empirical constraints and the full predictive power of quantum mechanics can be incorporated into the resulting theory--a theory of atoms in molecules. Eminently accessible and readable, this unique book will interest all physical scientists who use the concepts of atoms, bonds, and structure in the interpretation of their work.

Biomedical Applications of Micro and Nanoengineering

Author: Dan V. Nicolau
Publisher: Society of Photo Optical
ISBN: 9780819465245
Format: PDF, ePub
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Proceedings of SPIE present the original research papers presented at SPIE conferences and other high-quality conferences in the broad-ranging fields of optics and photonics. These books provide prompt access to the latest innovations in research and technology in their respective fields. Proceedings of SPIE are among the most cited references in patent literature.

The organic chemistry of aliphatic nitrogen compounds

Author: Ben R. Brown
Publisher: Oxford University Press
ISBN:
Format: PDF, Mobi
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In recent years there have been considerable advances in organonitrogen chemistry, and many important new reagents and synthetic methods have been developed. This is a comprehensive, definitive modern account of the organic chemistry of aliphatic nitrogen compounds, which will serve as aninvaluable reference for all workers in the field. Each chapter begins with a brief introduction, which is followed by a detailed account of the preparation of the type of compound under consideration. Reactivity and reactions - including mechanistic aspects - are then discussed. All the main classes of compound, with the exception of aminoacids, are included. The book is highly referenced and provides a unique review of an important area of organic chemistry.