Ebook: Electron, Spin and Momentum Densities and Chemical Reactivity

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.

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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.

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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.
Content:
Front Matter....Pages i-ix
Maximum Entropy charge density studies: Bayesian viewpoint and test applications....Pages 1-26
Reliability of charge density distributions derived by the maximum entropy method....Pages 27-36
Maximum entropy reconstruction of spin densities involving non-uniform prior....Pages 37-44
Transferability, adjustability, and additivity of fuzzy electron density fragments....Pages 45-69
Beyond the local-density approximation in calculations of Compton profiles....Pages 71-91
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....Pages 93-114
Topological analysis of X-ray protein relative density maps utilizing the eigenvector following method....Pages 115-125
The number of independent parameters defining a projector: proof in matrix representation and resolution of previously conflicting arguments....Pages 127-145
Kinetic equation, optical potential, tensor theory and structure factor refinement in high-energy electron diffraction....Pages 147-168
‘Compton microscope effect’?: image of intra-unit-cell atom theoretically observed in compton B(r)-function....Pages 169-178
New light on electron correlation in simple metals: inelastic X-ray scattering results vs. current theoretical treatment....Pages 179-193
The measurement of spectral momentum densities of solids by electron momentum spectroscopy....Pages 195-208
Accurate structure factor determination using 100 keV synchrotron radiation....Pages 209-212
Charge density data from CCD detectors....Pages 213-223
Recent studies in magnetisation densities....Pages 225-232
Magnetisation densities and polarised neutron diffraction: optimised flipping ratio measurements....Pages 235-243
Concerning the magnetisation density in magnetic neutron scattering experiments....Pages 245-251
A wave function for beryllium from X-ray diffraction data....Pages 253-263
Spin density in interacting nitronyl nitroxide radicals....Pages 265-274
Electrostatic potential of a new angiotensin II receptor antagonist from X-ray diffraction and ab initio calculations....Pages 275-283
Hat matrix and leverages in charge density refinements: example of atomic net charges determination in a natural zeolite, the scolecite....Pages 285-299
The ? decay in anapole crystal....Pages 301-302
Three-dimensional reconstruction of electron momentum densities and occupation number densities of Cu and CuAl alloys....Pages 303-312
X-ray and neutron studies of cis-enol systems at liquid helium temperatures....Pages 313-321
Effect of pressure on the Compton scattering of metallic Li....Pages 323-326
Magnetic Compton profile in uranium chalcogenide compounds UX (X=Se, Te)....Pages 327-331

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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.
Content:
Front Matter....Pages i-ix
Maximum Entropy charge density studies: Bayesian viewpoint and test applications....Pages 1-26
Reliability of charge density distributions derived by the maximum entropy method....Pages 27-36
Maximum entropy reconstruction of spin densities involving non-uniform prior....Pages 37-44
Transferability, adjustability, and additivity of fuzzy electron density fragments....Pages 45-69
Beyond the local-density approximation in calculations of Compton profiles....Pages 71-91
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....Pages 93-114
Topological analysis of X-ray protein relative density maps utilizing the eigenvector following method....Pages 115-125
The number of independent parameters defining a projector: proof in matrix representation and resolution of previously conflicting arguments....Pages 127-145
Kinetic equation, optical potential, tensor theory and structure factor refinement in high-energy electron diffraction....Pages 147-168
‘Compton microscope effect’?: image of intra-unit-cell atom theoretically observed in compton B(r)-function....Pages 169-178
New light on electron correlation in simple metals: inelastic X-ray scattering results vs. current theoretical treatment....Pages 179-193
The measurement of spectral momentum densities of solids by electron momentum spectroscopy....Pages 195-208
Accurate structure factor determination using 100 keV synchrotron radiation....Pages 209-212
Charge density data from CCD detectors....Pages 213-223
Recent studies in magnetisation densities....Pages 225-232
Magnetisation densities and polarised neutron diffraction: optimised flipping ratio measurements....Pages 235-243
Concerning the magnetisation density in magnetic neutron scattering experiments....Pages 245-251
A wave function for beryllium from X-ray diffraction data....Pages 253-263
Spin density in interacting nitronyl nitroxide radicals....Pages 265-274
Electrostatic potential of a new angiotensin II receptor antagonist from X-ray diffraction and ab initio calculations....Pages 275-283
Hat matrix and leverages in charge density refinements: example of atomic net charges determination in a natural zeolite, the scolecite....Pages 285-299
The ? decay in anapole crystal....Pages 301-302
Three-dimensional reconstruction of electron momentum densities and occupation number densities of Cu and CuAl alloys....Pages 303-312
X-ray and neutron studies of cis-enol systems at liquid helium temperatures....Pages 313-321
Effect of pressure on the Compton scattering of metallic Li....Pages 323-326
Magnetic Compton profile in uranium chalcogenide compounds UX (X=Se, Te)....Pages 327-331
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