1st Edition
by N. Sukumar (Author)
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.
