Electron, Spin and Momentum Densities and Chemical Reactivity (Understanding Chemical Reactivity)
Electron, Spin and Momentum Densities and Chemical Reactivity (Understanding Chemical Reactivity)
Author: -
Title: Electron, Spin and Momentum Densities and Chemical Reactivity (Understanding Chemical Reactivity)
ISBN10: 1402004133
ISBN13: 978-1402004131
Format: .PDF .EPUB .FB2
Pages: 334 pages
Publisher: Springer; Softcover reprint of the original 1st ed. 2000 edition (November 30, 2001)
Language: English
Size pdf: 1866 kb
Size epub: 1433 kb
Rating: 4.8 ✪
Votes: 242
Category: Science & Math
Subcategory: Chemistry
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.