A Matter of Density (eBook)

Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences

N. Sukumar (Autor)

eBook Download: PDF

2012 | 1. Auflage
328 Seiten
John Wiley & Sons (Verlag)
978-1-118-43171-9 (ISBN)

Infos

The origins and significance of electron density in the
chemical, biological, and materials sciences

Electron density is one of the fundamental concepts underlying
modern chemistry and one of the key determinants of molecular
structure and stability. It is also the basic variable of density
functional theory, which has made possible, in recent years, the
application of the mathematical theory of quantum physics to
chemical and biological systems.

With an equal emphasis on computational and philosophical
questions, A Matter of Density: Exploring the Electron Density
Concept in the Chemical, Biological, and Materials Sciences
addresses the foundations, analysis, and applications of this
pivotal chemical concept. The first part of the book presents a
coherent and logically connected treatment of the theoretical
foundations of the electron density concept. Discussion includes
the use of probabilities in statistical physics; the origins of
quantum mechanics; the philosophical questions at the heart of
quantum theory, like quantum entanglement; and methods for the
experimental determination of electron density distributions.

The remainder of the book deals with applications of the
electron density concept in the chemical, biological, and materials
sciences. Contributors offer insights on how a deep understanding
of the origins of chemical reactivity can be gleaned from the
concepts of density functional theory. Also discussed are the
applications of electron density in molecular similarity analysis
and electron density-derived molecular descriptors, such as
electrostatic potentials and local ionization energies. This
section concludes with some applications of modern density
functional theory to surfaces and interfaces.

An essential reference for students as well as quantum and
computational chemists, physical chemists, and physicists, this
book offers an unparalleled look at the development of the concept
of electron density from its inception to its role in density
functional theory, which led to the 1998 Nobel Prize in
Chemistry.

Autor

N. SUKUMAR, PhD, is Professor, Head of the Department of Chemistry and Director of the Center for Informatics at Shiv Nadar University, India. He is also associated with the Rennselaer Exploratory Center for Cheminformatics Research at Rennselaer Polytechnic Institute. He has lectured at conferences throughout the world and authored numerous review articles, research papers, and book chapters.

Inhalt

Preface vii

Contributors ix

1 Introduction of Probability Concepts in Physics--The Path
to Statistical Mechanics 1

N. Sukumar

2 Does God Play Dice? 15

N. Sukumar

3 The Electron Density 41

N. Sukumar and Sunanda Sukumar

4 Atoms in Molecules 67

N. Sukumar

5 Density Functional Approach to the Electronic Structure of
Matter 107

N. Sukumar

6 Density-Functional Approximations for Exchange and Correlation
125

Viktor N. Staroverov

7 An Understanding of the Origin of Chemical Reactivity from a
Conceptual DFT Approach 157

Arindam Chakraborty, Soma Duley, Santanab Giri, and Pratim Kumar
Chattaraj

8 Electron Density and Molecular Similarity 203

N. Sukumar

9 Electrostatic Potentials and Local Ionization Energies in
Nanomaterial Applications 233

Peter Politzer, Felipe A. Bulat, James Burgess, Jeffrey W.
Baldwin, and Jane S. Murray

10 Probing Electron Dynamics with the Laplacian of the Momentum
Density 257

Preston J. MacDougall and M. Creon Levit

11 Applications of Modern Density Functional Theory to Surfaces
and Interfaces 271

G. Pilania, H. Zhu, and R. Ramprasad

Index 313

Rezensionen

"Summing Up: Highly recommended. Upper-division
undergraduates through professionals." (Choice,
1 September 2013)

Produkt-Details

• Erscheint lt. Verlag: 10.9.2012
• Sprache: englisch
• Themenwelt: Naturwissenschaften ► Chemie ► Physikalische Chemie
• Themenwelt: Naturwissenschaften ► Physik / Astronomie ► Hochenergiephysik / Teilchenphysik
• Themenwelt: Technik ► Maschinenbau
• Schlagworte: Chemie • Chemistry • Materials Science • Materialwissenschaften • Materialwissenschaften / Theorie, Modellierung u. Simulation • Mathematical & Computational Physics • Mathematische Physik • Physics • Physik • Quantenchemie • Quantum Chemistry • Theory, Modeling & Simulation
• ISBN-10: 1-118-43171-5 / 1118431715
• ISBN-13: 978-1-118-43171-9 / 9781118431719