Electron Distributions and the Chemical Bond

ISBN-13: 9781461334699 / Angielski / Miękka / 2011 / 479 str.

Philip Coppens; Michael B. Hall; Michael B. Hall

Opis

This book represents the proceedings of a symposium held at the Spring 1981 ACS meeting in Atlanta. The symposium brought together Theoretical Chemists, Solid State Physicists, Experimen tal Chemists and Crystallographers. One of its major aims was to increase interaction between these diverse groups which often use very different languages to describe similar concepts. The devel opment of a common language, or at least the acquisition of a multilingual capability, is a necessity if the field is to prosper. Much depends in this field on the interplay between theory and experiment. Accordingly this volume begins with two introduc tory chapters, one theoretical and the other experimental, which contain much of the background material needed for a through under standing of the field. The remaining sections describe a wide variety of applications and illustrate, we believe, the central role of charge densities in the understanding of chemical bonding. We are most indebted to the Divisions of Inorganic and Phy sical Chemistry of the American Chemical Society, which provided the stimulus for the symposium and gave generous financial support. We also gratefully acknowledge financial support from the Special Educational Opportunities Program of the Petroleum Research Fund administered by the American Chemical Society, which made exten sive participation by speakers from abroad possible."

Spis treści

Section 1 Introduction.- Concepts of Charge Density Analysis: The Theoretical Approach.- Concepts of Charge Density Analysis: The Experimental Approach.- Section 2 Theoretical Considerations.- Density Functional Theory.- Quantum Model of the Coherent Diffraction Experiment: Recent Generalizations and Applications.- The Influence of Relativity on Molecular Properties: A Review of the Relativistic Hartree-Fock-Slater Method.- Section 3 Extended Solids: Theoretical and Experimental Results.- Theoretical Determination of Electronic Charge Densities in Covalently Bonded Semiconductors.- Fermi Gas Approach to X-Ray Scattering by Metallic Solids.- Theoretical and Experimental Charge Distributions in Euclase and Stishovite.- Electron Deformation Density in Calcium Beryllide.- Section 4 Molecular Solids: Theoretical Results.- Computation and Interpretation of Electron Distributions in Inorganic Molecules.- Electron Deformation Density Distributions in Binuclear Complexes of Transition Metals: Computation and Interpretation from ab initio Molecular Orbital Wavefunctions.- Experimental Versus Theoretical Electron Densities: Methods and Errors.- Section 5 Molecular Solids: Experimental Results.- Experimental Observation of Tellurium Lone-Pair and Molybdenum-Molybdenum Triple and Quadruple Bond Densities.- Deformation Density Determinations (X-X, X-N) of Organometallic Compounds.- Analysis of Electronic Structure from Electron Density Distributions of Transition Metal Complexes.- Neutron Scattering by Paramagnets: Wave Functions of Antibonding States in Transition Metal Complexes.- Electron Density Distribution in the Bonds of Cumulenes and Small Ring Compounds.- Section 6 Electrostatic Properties.- Pseudomolecular Electrostatic Properties from X-Ray Diffraction Data.- Refinement of Charge Density Models Using Constraints for Electric Field Gradients at Nuclear Positions.- The Study of Molecular Electron Distribution by X-Ray Photoelectron Spectroscopy.- Electron Density Functions in Organic Chemistry.