Electron, Spin and Momentum Densities and Chemical Reactivity

• Corporate Author: SpringerLink (Online service)
• Other Authors: Mezey, Paul G. (Editor), Robertson, Beverly E. (Editor)
• Format: Electronic
• Language: English
• Published: Dordrecht : Springer Netherlands, 2000.
• Series: Understanding Chemical Reactivity ; 21
• Subjects: Chemistry.; Physical chemistry.; Chemistry, Physical and theoretical.; Atoms.; Physics.; Crystallography.; Physical Chemistry.; Theoretical and Computational Chemistry.; Atomic, Molecular, Optical and Plasma Physics.
• Online Access: View fulltext via EzAccess

The electron density of a non-degenerate ground state system determines essentially all physical properties of the system. This statement of the HohenbergỚ<U+001c>Kohn theorem of Density Functional Theory plays an exceptionally important role among all the fundamental relations of Molecular...

Table of Contents:

• 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 projector: proof in matrix representation and resolution of previously conflicting arguments
• Kinetic equation, optical potential, tensor theory and structure factor refinement in high-energy electron diffraction
• Ớ<U+00dc>Compton microscope effectỚ"?: image of intra-unit-cell atom theoretically observed in compton B(r)-function
• New light on electron correlation in simple metals: inelastic X-ray scattering results vs. current theoretical treatment
• The measurement of spectral momentum densities of solids by electron momentum spectroscopy
• Accurate structure factor determination using 100 keV synchrotron radiation
• Charge density data from CCD detectors
• Recent studies in magnetisation densities
• Magnetisation densities and polarised neutron diffraction: optimised flipping ratio measurements
• Concerning the magnetisation density in magnetic neutron scattering experiments
• A wave function for beryllium from X-ray diffraction data
• Spin density in interacting nitronyl nitroxide radicals
• Electrostatic potential of a new angiotensin II receptor antagonist from X-ray diffraction and ab initio calculations
• Hat matrix and leverages in charge density refinements: example of atomic net charges determination in a natural zeolite, the scolecite
• The ? decay in anapole crystal
• Three-dimensional reconstruction of electron momentum densities and occupation number densities of Cu and CuAl alloys
• X-ray and neutron studies of cis-enol systems at liquid helium temperatures
• Effect of pressure on the Compton scattering of metallic Li
• Magnetic Compton profile in uranium chalcogenide compounds UX (X=Se, Te).