The electron density of a nondegenerate 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. Electron densities provide detailed  information that gives important insight into the fundamentals of  molecular structure and a better understanding of chemical reactions.  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.   This book contains a selection of chapters based on papers given at  the 12th conference of the Commission of Charge, Spin and Momentum  Density of the International Union for Crystallography, held in  Waskiesiu, Prince Albert National Park, Canada, on July 27 -  August 1, 1997. The choice of topics represents some of the latest  advances in the field of electron, spin, and momentum densities and  the analysis of these densities with respect to their roles in  determining chemical reactivity. This book provides an exciting  collection of accounts of the latest advances, and also provides  further motivation for new research to address some of the  challenging, unsolved problems of the fascinating interrelations  between electron, spin, and momentum densities, and the complex  subject of chemical reactivity.

Electron, Spin and Momentum Densities and Chemical Reactivity (UNDERSTANDING CHEMICAL REACTIVITY Volume 21) PDF

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