[PDF] Electron And Magnetization Densities In Molecules And Crystals eBook

Author : Pierre Becker
Publisher : Springer Science & Business Media
Page : 885 pages
File Size : 21,58 MB
Release : 2013-11-21
Category : Technology & Engineering
ISBN : 1468410180

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The interest of describing the ground state properties of a system in terms of one electron density (or its two spin components) is obvious, in particular due to the simple physical significance of this function. Recent experimental progress in diffraction made the measurement of charge and magnetization densities in crystalline solids possible, with an accuracy at least as good as theoretical accuracy. Theoretical developments of the many-body problem have proved the extreme importance of the one electron density function and presently, accurate methods of band structure determination become available. Parallel to the diffraction techniques, other domains of research (inelastic scattering, resonance, molecular spectroscopy) deal with quantities directly related to the one particle density. But the two types of studies do not interfere enough and one should obviously gain more information by interpreting all experiments that are related to the density together. It became necessary to have an International School that reviews the status of the art in the domain of "ELECTRON AND MAGNETIZATION DENSITIES IN MOLECULES AND CRYSTALS". This was made possible through the generous effort of N.A.T.O. 's Scientific Affairs Division, and I would specially thank Dr. T. KESTER, the head of this Division, for his help and competence. An Advanced Study Institute was thus held in ARLES, south France, from the 16th to the 31st of August 1978.

Author : Pierre Becker
Publisher : Springer
Page : 0 pages
File Size : 45,93 MB
Release : 1980-03-31
Category : Technology & Engineering
ISBN : 9780306403002

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The interest of describing the ground state properties of a system in terms of one electron density (or its two spin components) is obvious, in particular due to the simple physical significance of this function. Recent experimental progress in diffraction made the measurement of charge and magnetization densities in crystalline solids possible, with an accuracy at least as good as theoretical accuracy. Theoretical developments of the many-body problem have proved the extreme importance of the one electron density function and presently, accurate methods of band structure determination become available. Parallel to the diffraction techniques, other domains of research (inelastic scattering, resonance, molecular spectroscopy) deal with quantities directly related to the one particle density. But the two types of studies do not interfere enough and one should obviously gain more information by interpreting all experiments that are related to the density together. It became necessary to have an International School that reviews the status of the art in the domain of "ELECTRON AND MAGNETIZATION DENSITIES IN MOLECULES AND CRYSTALS". This was made possible through the generous effort of N.A.T.O. 's Scientific Affairs Division, and I would specially thank Dr. T. KESTER, the head of this Division, for his help and competence. An Advanced Study Institute was thus held in ARLES, south France, from the 16th to the 31st of August 1978.

Author : V.G Tsirelson
Publisher : CRC Press
Page : 544 pages
File Size : 30,12 MB
Release : 1996-01-01
Category : Science
ISBN : 9780750302845

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Electron Density and Bonding in Crystals: Principles, Theory and X-Ray Diffraction Experiments in Solid State Physics and Chemistry provides a comprehensive, unified account of the use of diffraction techniques to determine the distribution of electrons in crystals. The book discusses theoretical and practical techniques, the application of electron density studies to chemical bonding, and the determination of the physical properties of condensed matter. The book features the authors' own key contributions to the subject as well a thorough, critical summary of the extensive literature on electron density and bonding. Logically organized, coverage ranges from the theoretical and experimental basis of electron density determination to its impact on investigations of the nature of the chemical bond and its uses in determining electromagnetic and optical properties of crystals. The main text is supplemented by appendices that provide clear, concise guidance on aspects such as systems of units, quantum theory of atomic vibrations, atomic orbitals, and creation and annihilation operators. The result is a valuable compendium of modern knowledge on electron density distributions, making this reference a standard for crystallographers, condensed matter physicists, theoretical chemists, and materials scientists.

Author : V.G Tsirelson
Publisher : CRC Press
Page : 529 pages
File Size : 24,39 MB
Release : 2020-11-25
Category : Science
ISBN : 1000112357

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Electron Density and Bonding in Crystals: Principles, Theory and X-Ray Diffraction Experiments in Solid State Physics and Chemistry provides a comprehensive, unified account of the use of diffraction techniques to determine the distribution of electrons in crystals. The book discusses theoretical and practical techniques, the application of electron density studies to chemical bonding, and the determination of the physical properties of condensed matter. The book features the authors' own key contributions to the subject as well a thorough, critical summary of the extensive literature on electron density and bonding. Logically organized, coverage ranges from the theoretical and experimental basis of electron density determination to its impact on investigations of the nature of the chemical bond and its uses in determining electromagnetic and optical properties of crystals. The main text is supplemented by appendices that provide clear, concise guidance on aspects such as systems of units, quantum theory of atomic vibrations, atomic orbitals, and creation and annihilation operators. The result is a valuable compendium of modern knowledge on electron density distributions, making this reference a standard for crystallographers, condensed matter physicists, theoretical chemists, and materials scientists.

Author : Paul G. Mezey
Publisher : Springer Science & Business Media
Page : 328 pages
File Size : 19,78 MB
Release : 2006-04-11
Category : Science
ISBN : 030646943X

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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.

Author : Jerzy Cioslowski
Publisher : Springer Science & Business Media
Page : 311 pages
File Size : 33,5 MB
Release : 2012-12-06
Category : Science
ISBN : 1461542111

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Science advances by leaps and bounds rather than linearly in time. I t is not uncommon for a new concept or approach to generate a lot of initial interest, only to enter a quiet period of years or decades and then suddenly reemerge as the focus of new exciting investigations. This is certainly the case of the reduced density matrices (a k a N-matrices or RDMs), whose promise of a great simplification of quantum-chemical approaches faded away when the prospects of formulating the auxil iary yet essential N-representability conditions turned quite bleak. How ever, even during the period that followed this initial disappointment, the 2-matrices and their one-particle counterparts have been ubiquitous in the formalisms of modern electronic structure theory, entering the correlated-level expressions for the first-order response properties, giv ing rise to natural spinorbitals employed in the configuration interaction method and in rigorous analysis of electronic wavefunctions, and al lowing direct calculations of ionization potentials through the extended Koopmans'theorem. The recent research of Nakatsuji, Valdemoro, and Mazziotti her alds a renaissance of the concept of RDlvls that promotes them from the role of interpretive tools and auxiliary quantities to that of central variables of new electron correlation formalisms. Thanks to the economy of information offered by RDMs, these formalisms surpass the conven tional approaches in conciseness and elegance of formulation. As such, they hold the promise of opening an entirely new chapter of quantum chemistry.

Author : N.I. Gidopoulos
Publisher : Springer Science & Business Media
Page : 256 pages
File Size : 49,99 MB
Release : 2003-11-30
Category : Science
ISBN : 9781402017933

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This volume records the proceedings of a Forum on The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State held at the Coseners' House, Abingdon-on-Thames, Oxon. over the period 31st May - 2nd June, 2002. The forum consisted of 26 oral and poster presentations followed by a discussion structure around questions and comments submitted by the participants (and others who had expressed an interest) in advance of the meeting. Quantum mechanics provides a theoretical foundation for our under standing of the structure and properties of atoms, molecules and the solid state in terms their component particles, electrons and nuclei. (Rel ativistic quantum mechanics is required for molecular systems contain ing heavy atoms.) However, the solution of the equations of quantum mechanics yields a function, a wave function, which depends on the co ordinates, both space and spin, of all of the particles in the system. This functions contains much more information than is required to yield the energy or other property.