Electron, Spin and Momentum Densities and Chemical Reactivity [Paperback]

The electron density of a non-degenerate ground state system determines essentially all physical properties of the system. This statement of the HohenbergKohn 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.Maximum Entropy charge density studies: Bayesian viewpoint and test applications.- Reliability of charge density distributions derived by the maximum entropy method.- Maximum entropy reconstruction of spin densities involving non-uniform prior.- Transferability, adjustability, and additivity of fuzzy electron density fragments.- Beyond the local-density approximation in calculations of Compton profiles.- Interaction energy and density in the water dimer. A quantum theory of atoms in molecules: insight on the effect of basis set superposition error removal.- Topological analysis of X-ray protein relative density maps utilizing the eigenvector following method.- The number of independent parameters defining a prol³€