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Title Electron, spin and momentum densities and chemical reactivity / edited by Paul G. Mezey and Beverly E. Robertson.
Imprint New York : Kluwer Academic Publishers, 2002.

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Series Understanding chemical reactivity ; v. 21
Understanding chemical reactivity ; v. 21.
Subject Density functionals.
Reactivity (Chemistry)
Alt Name Mezey, Paul G.
Robertson, Beverly E.
Description 1 online resource (ix, 331 pages) : illustrations
Note Print version record.
Summary 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.
Contents 1. Maximum entropy charge density studies: Bayesian viewpoint and test applications / Pietro Roversi, John J. Irwin & Gerard Bricogne -- 2. Reliability of charge density distributions derived by the maximum entropy method / Bo Brummerstedt Iversen -- 3. Maximum entropy reconstruction of spin densities involving non-uniform prior / J. Schweizer, R.J. Papoular, E. Ressouche, F. Tasset 7 A.I. Zheludev -- 4. Transferability, adjustability, and additivity of fuzzy electron density fragments / Paul G. Mezey -- 5. Beyond the local-density approximation in calculations of Compton profiles / Yasunori 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 / Carlo Gatti & Antonino Famulari -- 7. Topological analysis of x-ray protein relative density maps utilizing the eigenvector following method / Kenneth E. Edgecombe, Alan Ableson, Kim Baxter, Antony Chiverton, Janice Glasgow & Suzanne Fortier -- 8. The number of independent parameters defining a projector: proof in matrix representation and resolution of previously conflicting arguments / Arnaud J.A. Soirat & Lou Massa -- 9. Kinetic equation, optical potential, tensor theory and structure factor refinement in high-energy electron diffraction / Lian-Mao Peng -- 10. "Compton microscope effect"?: image of intra-unit-cell atom theoretically observed in Compton B(r)-function / Teiji Kobayasi
11. New light on electron correlation in simple metals: inelastic x-ray scattering results vs current theoretical treatment / A. Kaprolat, K. Hoppner, Ch. Sternemann & W. Schulke -- 12. The measurement of spectral momentum densities of solids by electron momentum spectroscopy / Maarten Vos & Erich Weigold -- 13. Accurate structure factor determination using 100 keV synchrotron radiation / T. Lippmann, D. Waasmeier, A. Kirfel & J.R. Schneider -- 14. Charge density data from CCD detectors / A. Alan Pinkerton -- 15. Recent studies in magnetisation densities / E. Lelievre-Berna -- 16. Magnetisation densities and polarised neutron diffraction: optimised flipping ratio measurements / E. Lelievre-Berna, M. Portes de Albuquerque, F. Tasset & P.J. Brown -- 17. Concerning the magnetisation density in magnetic neutron scattering experiments / Dylan Jayatilaka -- 18. A wave function for beryllium from x-ray diffraction data / Dylan Jayatilaka -- 19. Spin density in interacting nitronyl nitroxide radicals / Y. Pontillon, A. Caneschi, D. Gatteschi, E. Ressouche, F. Romero, J. Schweizer, R. Sessoli & R. Ziessel -- 20. Electrostatic potential of a new angiotensin II receptor antagonist from x-ray diffraction and ab initio calculations / Raffaella Soave, Riccardo Destro, Laura Belvisi & Carlo Scolastico
ISBN 030646943X (electronic bk.)
9780306469435 (electronic bk.)
OCLC # 50320925
Additional Format Print version: Electron, spin and momentum densities and chemical reactivity. New York : Kluwer Academic Publishers, 2002 0792360850

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