search-white-svg
Meine Position
i
Ein Tipp vom Eldar Team
Je mehr Sie bestellen, desto grösser Ihr Rabatt
Lieferbar
Electron, Spin and Momentum Densities and Chemical Reactivity
Buch
Buch
disk-white-svg
Fachbuch
2001

Electron, Spin and Momentum Densities and Chemical Reactivity

Kollektion

Understanding Chemical Reactivity

ISBN
EAN
978-1-4020-0413-1
9781402004131
Artikel-Nr.
3W39QVN
Kostenloser Versand
Rabatt
-12.3
%
CHF 179.00
CHF
157.04
Anzahl
1
Maximale
Lieferzeit
20
Arbeitstage
Dienstag
24.08.2021
speech-bubble-svg Beschreibung
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.
Inhaltsverzeichnis
1. 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.
feather-svg
Herausgeber/-innen
Herausgegeben von
Herausgegeben von
Zielgruppe
Research
Publikation
Niederlande
30.11.2001
speech-bubble-svg
Sprache
Englisch
book-svg Format
Softcover
334 Seiten
package-svg Versand
Kostenloser Versand: Schweiz & Liechtenstein
Für den Versand nach Deutschland oder Frankreich werden die Versandgebühren der Schweizerischen Post berechnet. Diese werden Ihnen im Warenkorb für Ihre gesamte Bestellung berechnet.
subcategories-svg
Themen
Unterkategorie
Aggregatzustände
Unterkategorie
Atomphysik & Kernphysik
Unterkategorie
Physikalische Chemie
Zurück
Zum Start
S
SPIEGEL Bestseller
Hauptkategorie