Electron, Spin and Momentum Densities and Chemical Reactivity: Understanding Chemical Reactivity, cartea 21
Editat de Paul G. Mezey, Beverly E. Robertsonen Limba Engleză Paperback – 30 noi 2001
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Specificații
ISBN-13: 9781402004131
ISBN-10: 1402004133
Pagini: 348
Ilustrații: X, 334 p.
Dimensiuni: 155 x 235 x 18 mm
Greutate: 0.49 kg
Ediția:Softcover reprint of the original 1st ed. 2000
Editura: SPRINGER NETHERLANDS
Colecția Springer
Seria Understanding Chemical Reactivity
Locul publicării:Dordrecht, Netherlands
ISBN-10: 1402004133
Pagini: 348
Ilustrații: X, 334 p.
Dimensiuni: 155 x 235 x 18 mm
Greutate: 0.49 kg
Ediția:Softcover reprint of the original 1st ed. 2000
Editura: SPRINGER NETHERLANDS
Colecția Springer
Seria Understanding Chemical Reactivity
Locul publicării:Dordrecht, Netherlands
Public țintă
ResearchCuprins
Maximum Entropy charge density studies: Bayesian viewpoint and test applications.- Reliability of charge density distributions derived by the maximum entropy method.- Maximum entropy reconstruction of spin densities involving non-uniform prior.- Transferability, adjustability, and additivity of fuzzy electron density fragments.- Beyond the local-density approximation in calculations of Compton profiles.- 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.- Topological analysis of X-ray protein relative density maps utilizing the eigenvector following method.- The number of independent parameters defining a projector: proof in matrix representation and resolution of previously conflicting arguments.- Kinetic equation, optical potential, tensor theory and structure factor refinement in high-energy electron diffraction.- ‘Compton microscope effect’?: image of intra-unit-cell atom theoretically observed in compton B(r)-function.- New light on electron correlation in simple metals: inelastic X-ray scattering results vs. current theoretical treatment.- The measurement of spectral momentum densities of solids by electron momentum spectroscopy.- Accurate structure factor determination using 100 keV synchrotron radiation.- Charge density data from CCD detectors.- Recent studies in magnetisation densities.- Magnetisation densities and polarised neutron diffraction: optimised flipping ratio measurements.- Concerning the magnetisation density in magnetic neutron scattering experiments.- A wave function for beryllium from X-ray diffraction data.- Spin density in interacting nitronyl nitroxide radicals.- Electrostatic potential of a new angiotensin II receptor antagonist fromX-ray diffraction and ab initio calculations.- Hat matrix and leverages in charge density refinements: example of atomic net charges determination in a natural zeolite, the scolecite.- The ? decay in anapole crystal.- Three-dimensional reconstruction of electron momentum densities and occupation number densities of Cu and CuAl alloys.- X-ray and neutron studies of cis-enol systems at liquid helium temperatures.- Effect of pressure on the Compton scattering of metallic Li.- Magnetic Compton profile in uranium chalcogenide compounds UX (X=Se, Te).