Electron, Spin and Momentum Densities and Chemical Reactivity by Paul G Mezey

Electron, Spin and Momentum Densities and Chemical Reactivity by Paul G Mezey

The electron density of a non-degenerate ground state system determines essentially all physical properties of the system. This statement of the Hohenberg-Kohn theorem of Density Functional Theory plays an exceptionally important role among all the fundamental relations of Molecular Physics. In particular, the electron density distribution and the dynamic properties of this density determine both the local and global reactivities of molecules. High resolution experimental electron densities are increasingly becoming available for more and more molecules, including macromolecules such as proteins. Furthermore, many of the early difficulties with the determination of electron densities in the vicinity of light nuclei have been overcome. These electron densities provide detailed information that gives important insight into the fundamentals of molecular structure and a better understanding of chemical reactions. The results of electron density analysis are used in a variety of applied fields, such as pharmaceutical drug discovery and biotechnology. If the functional form of a molecular electron density is known, then various molecular properties affecting reactivity can be determined by quantum chemical computational techniques or alternative approximate methods.

Paul G. Mezey is a Hungarian-Canadian mathematical chemist. He was the Canada Research Chair in Scientific Modeling and Simulation in the Department of Chemistry at the Memorial University of Newfoundland. He retired from Memorial University in 2018.

SKU	Unavailable
ISBN 13	9781402004131
ISBN 10	1402004133
Title	Electron, Spin and Momentum Densities and Chemical Reactivity
Author	Paul G Mezey
Series	Understanding Chemical Reactivity
Condition	Unavailable
Binding Type	Paperback
Publisher	Kluwer Academic Publishers
Year published	2001-11-30
Number of pages	334
Cover note	Book picture is for illustrative purposes only, actual binding, cover or edition may vary.