Electron, Spin and Momentum Densities and Chemical Reactivity / Edition 1by Paul G. Mezey
Pub. Date: 04/30/2000
Publisher: Springer Netherlands
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 excep tionally important role among all the fundamental relations of molecul ar physics. Electron densities provide detailed information that gives important
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 excep tionally important role among all the fundamental relations of molecul ar 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 properti es affecting reactivity can be determined by quantum chemical computat ional techniques or alternative approximate methods.
Table of Contents1. Maximum Entropy Charge Density Studies: Bayesian Viewpoint and Test Applications; P. Roversi, et al. 2. Reliability of Charge Density Distributions Derived by the Maximum Entropy Method; B. Brummerstedt Iversen. 3. Maximum Entropy Reconstruction of Spin Densities Involving Non Uniform Prior; J. Schweizer, et al. 4. Transferability, Adjustability, and Additivity of Fuzzy Electron Density Fragments; P.G. Mezey. 5. Beyond the Local-Density Approximation in Calculations of Compton Profiles; Y. Kubo. 6. 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; C. Gatti, A. Famulari. 7. Topological Analysis of X-ray Protein Relative Density Maps Utilizing the Eigenvector Following Method; K.E. Edgecombe, et al. 8. The Number of Independent Parameters Defining a Projector: Proof in Matrix Representation, and Resolution of Previously Conflicting Arguments; A.J.A. Soirat, L. Massa. 9. Kinetic Equation, Optical Potential, Tensor Theory and Structure Factor Refinement in High-Energy Electron Diffration; l.-M. Peng. 10. 'Compton Microscope Effect'?: Image of Intra-Unit-Cell Atom Theoretically Observed in Compton B(r)-Function; T. Kobayasi. 11. New Light on Electron Correlation in Simple Metals: Inelastic X-Ray Scattering Results vs. Current Theoretical Treament; A. Kaprolat, et al. 12. The Measurement of Spectral Momentum Densities of Solids by Electron Momentum Spectroscopy; M. Vos, E. Weigold. 13. Accurate Structure Factor Determination Using 100 KEV Synchrotron Radiation; T. Lippmann, et al. 14. Charge Density Data from CCD Detectors; A.A. Pinkerton. 15. Recent Studies in Magnetisation Densities; E. Lelièvre-Berna. 16. Magnetisation Densities and Polarised Neutron Diffraction: Optimized Flipping Ratio Measurements; E. Lelièvre-Berna, et al. 17. Concerning the Magnetisation Density in Magnetic Neutron Scattering Experiments; D. Jaytilaka. 18. A Wavefunction for Beryllium from X-Ray Diffraction Data; D. Jayatilaka. 19. Spin Density in Interacting Nitronyl Nitroxide Radicals; Y. Pontillon, et al. 20. Electrostatic Potential of a New Angiotensin II Receptor Antagonist from X-Ray Diffraction and Ab Initio Calculations; R. Soave, et al. 21. Hat Matrix and Leverages in Charge Density Refinemens: Example of Atomic Net Charges Determination in a Natural Zeolite, the Scolecite; S. Kuntzinger, et al. 22. The &bgr; Decay in Anapole Crystal; L. Xiaodong. 23. 3D Reconstruction of Electron Momentum Densities and Occupation Number Densities of Cu and CuA1 Alloys; G. Döring, et al. 24. X-Ray and Neutron Studies of CIS-ENOL Systems at Liquid Helium Temperatures; G.K.H. Madsen, C. Wilson. 25. Effect of Pressure on the Compton Scattering of Metallic Li; G. Oomi, et al. 26. Magnetic Compton Profile in Uranium Chalcogenide Compounds UX(X=Se,Te); F. Itoh, et al.
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