Electron And Magnetization Densities In Molecules And Crystals

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Electron and Magnetization Densities in Molecules and Crystals

Author : Pierre Becker
Publisher : Springer Science & Business Media
ISBN 13 : 1468410180
Total Pages : 885 pages
Book Rating : 4.4/5 (684 download)

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Book Synopsis Electron and Magnetization Densities in Molecules and Crystals by : Pierre Becker

Download or read book Electron and Magnetization Densities in Molecules and Crystals written by Pierre Becker and published by Springer Science & Business Media. This book was released on 2013-11-21 with total page 885 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Electron and Magnetization Densities in Molecules and Crystals

Author : Pierre Becker
Publisher : Springer
ISBN 13 : 9780306403002
Total Pages : 0 pages
Book Rating : 4.4/5 (3 download)

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Book Synopsis Electron and Magnetization Densities in Molecules and Crystals by : Pierre Becker

Download or read book Electron and Magnetization Densities in Molecules and Crystals written by Pierre Becker and published by Springer. This book was released on 1980-03-31 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Electron and Magnetization Densities in Molecules and Crystals

Author :
Publisher :
ISBN 13 :
Total Pages : 904 pages
Book Rating : 4.:/5 (11 download)

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Book Synopsis Electron and Magnetization Densities in Molecules and Crystals by :

Download or read book Electron and Magnetization Densities in Molecules and Crystals written by and published by . This book was released on 1980 with total page 904 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Electron Density and Bonding in Crystals

Author : V.G Tsirelson
Publisher : CRC Press
ISBN 13 : 1000112357
Total Pages : 529 pages
Book Rating : 4.0/5 (1 download)

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Book Synopsis Electron Density and Bonding in Crystals by : V.G Tsirelson

Download or read book Electron Density and Bonding in Crystals written by V.G Tsirelson and published by CRC Press. This book was released on 2020-11-25 with total page 529 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Electron, Spin and Momentum Densities and Chemical Reactivity

Author : Paul G. Mezey
Publisher : Springer Science & Business Media
ISBN 13 : 030646943X
Total Pages : 328 pages
Book Rating : 4.3/5 (64 download)

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Book Synopsis Electron, Spin and Momentum Densities and Chemical Reactivity by : Paul G. Mezey

Download or read book Electron, Spin and Momentum Densities and Chemical Reactivity written by Paul G. Mezey and published by Springer Science & Business Media. This book was released on 2006-04-11 with total page 328 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Many-Electron Densities and Reduced Density Matrices

Author : Jerzy Cioslowski
Publisher : Springer Science & Business Media
ISBN 13 : 1461542111
Total Pages : 311 pages
Book Rating : 4.4/5 (615 download)

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Book Synopsis Many-Electron Densities and Reduced Density Matrices by : Jerzy Cioslowski

Download or read book Many-Electron Densities and Reduced Density Matrices written by Jerzy Cioslowski and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 311 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Electron Density Distributions In Molecules

Author : F. L. Hirshfeld
Publisher : CRC Press
ISBN 13 : 9782881248146
Total Pages : 82 pages
Book Rating : 4.2/5 (481 download)

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Book Synopsis Electron Density Distributions In Molecules by : F. L. Hirshfeld

Download or read book Electron Density Distributions In Molecules written by F. L. Hirshfeld and published by CRC Press. This book was released on 1991 with total page 82 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Energy Density Functional Theory of Many-Electron Systems

Author : Eugene S. Kryachko
Publisher : Springer Science & Business Media
ISBN 13 : 9400919700
Total Pages : 862 pages
Book Rating : 4.4/5 (9 download)

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Book Synopsis Energy Density Functional Theory of Many-Electron Systems by : Eugene S. Kryachko

Download or read book Energy Density Functional Theory of Many-Electron Systems written by Eugene S. Kryachko and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 862 pages. Available in PDF, EPUB and Kindle. Book excerpt:

The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State

Author : N.I. Gidopoulos
Publisher : Springer Science & Business Media
ISBN 13 : 9781402017933
Total Pages : 256 pages
Book Rating : 4.0/5 (179 download)

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Book Synopsis The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State by : N.I. Gidopoulos

Download or read book The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State written by N.I. Gidopoulos and published by Springer Science & Business Media. This book was released on 2003-11-30 with total page 256 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Magnetic Atoms and Molecules

Author : William Weltner
Publisher : Courier Corporation
ISBN 13 : 9780486661407
Total Pages : 460 pages
Book Rating : 4.6/5 (614 download)

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Book Synopsis Magnetic Atoms and Molecules by : William Weltner

Download or read book Magnetic Atoms and Molecules written by William Weltner and published by Courier Corporation. This book was released on 1989-01-01 with total page 460 pages. Available in PDF, EPUB and Kindle. Book excerpt: This comprehensive graduate-level text by a leading researcher in atomic and molecular spectroscopy explores the electron-spin-resonance theory of randomly oriented molecules. "I recommend it highly." ? American Scientist. 119 illustrations.

Local Density Approximations in Quantum Chemistry and Solid State Physics

Author : Jens Peder Dahl
Publisher : Springer Science & Business Media
ISBN 13 : 1489921427
Total Pages : 848 pages
Book Rating : 4.4/5 (899 download)

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Book Synopsis Local Density Approximations in Quantum Chemistry and Solid State Physics by : Jens Peder Dahl

Download or read book Local Density Approximations in Quantum Chemistry and Solid State Physics written by Jens Peder Dahl and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 848 pages. Available in PDF, EPUB and Kindle. Book excerpt: The· simplest picture of an atom, a molecule or a solid is the picture of its distribution of charge. It is obtained by specifying the positions of the atomic nuclei and by showing how the density, p(E), of the electronic charge-cloud varies from place to place. A much more detailed picture is provided by the many-electron wavefunction. This quantity shows not only the arrangement of the electrons with respect to the nuclei, but also the arrangement of the electrons with respect to each other, and it allows the evaluation of the total energy and other properties. The many-electron wavefunction is in principle obtained by solving the many-electron Schrodinger equation for the motion of the interacting electrons under the influ ence of the nuclei, but in practice the equation is unsolvable, and it is necessary to proceed by methods of approximation. Needless to say, .such methods will as a rule depend on the complexity of the system considered.

π-Electron Magnetism

Author : Jaume Veciana
Publisher : Springer
ISBN 13 : 3540446842
Total Pages : 218 pages
Book Rating : 4.5/5 (44 download)

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Book Synopsis π-Electron Magnetism by : Jaume Veciana

Download or read book π-Electron Magnetism written by Jaume Veciana and published by Springer. This book was released on 2003-09-04 with total page 218 pages. Available in PDF, EPUB and Kindle. Book excerpt: Celebrating Volume 100: Thirty years ago Springer-Verlag together with a distinguished Board of Editors started the series Structure and Bonding. Initially the series was set up to publish reviews from different fields of modern inorganic chemistry, chemical physics and biochemistry, where the general subject of chemical bonding involves a metal and a small number of associated atoms. Three years ago the aims of the series was refined to span the entire periodic table and address structure and bonding issues wherever they may be relevant. Not only the traditional areas of chemical bonding will be dealt with but also nanostructres, molecular electronics, supramolecular structure, surfaces and clusters. With these aims in mind it is noteworthy that Volume 100 effectively reinforces and illustrates these ideals and is titled Pi-Electron Magnetism from Molecules to Magnetic Materials.

Many-body Theory of Molecules, Clusters, and Condensed Phases

Author : Norman Henry March
Publisher : World Scientific
ISBN 13 : 9814271780
Total Pages : 913 pages
Book Rating : 4.8/5 (142 download)

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Book Synopsis Many-body Theory of Molecules, Clusters, and Condensed Phases by : Norman Henry March

Download or read book Many-body Theory of Molecules, Clusters, and Condensed Phases written by Norman Henry March and published by World Scientific. This book was released on 2010 with total page 913 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a comprehensive review of seminal as well as recent results in the theory of condensed phases, including liquid metals, quantum liquids and Wigner crystals, along with selected applications, especially in the physical chemistry of molecules and clusters. A large part of this work is dedicated to the Thomas-Fermi semiclassical approximation for molecules and condensed phases, and its extension to inhomogeneous electron liquids and liquid metals. Correlation effects in quantum liquids and Wigner crystallization are other areas of focus of this work, with an emphasis towards the effect of low dimensionality and magnetic fields. The volume is a collection of reprints by N H March and collaborators over five decades. Sample Chapter(s). Chapter 1: Kinetic and Potential Energies of an Electron Gas (761 KB). Contents: Quantal Electron Crystals; Structure, Forces and Electronic Correlation Functions in Liquid Metals: Nuclear Structure Factor and Pair Potentials in Some sp Liquid Metals; Electronic Correlation Functions in Liquid Metals; One-Body Potential Theory of Molecules and Condensed Matter: ThomasOCoFermi Semiclassical Approximation; Transcending ThomasOCoFermi Theory; Applications of One-Body Potential Theory: Local and Non-local. Readership: Graduate students, researchers and academics in theoretical physics; condensed matter theorists and quantum chemists."

The Electron Theory of Magnetism

Author : Elmer Howard Williams
Publisher :
ISBN 13 :
Total Pages : 80 pages
Book Rating : 4.:/5 (31 download)

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Book Synopsis The Electron Theory of Magnetism by : Elmer Howard Williams

Download or read book The Electron Theory of Magnetism written by Elmer Howard Williams and published by . This book was released on 1912 with total page 80 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Electrons In Metals And Alloys

Author : J. A. Alonso
Publisher : Academic Press
ISBN 13 : 0080984495
Total Pages : 616 pages
Book Rating : 4.0/5 (89 download)

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Book Synopsis Electrons In Metals And Alloys by : J. A. Alonso

Download or read book Electrons In Metals And Alloys written by J. A. Alonso and published by Academic Press. This book was released on 2012-12-02 with total page 616 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a broad review of the electronic structure of metals and alloys. It emphasises the way in which the behavior of electrons in these materials governs the thermodynamic and other properties of these conducting materials. The theoretical treatment proceeds from a wave mechanics approach to more sophisticated techniques for the description of the properties of metals and alloys.

Quantum Crystallography: Expectations vs Reality

Author : Piero Macchi
Publisher : Springer Nature
ISBN 13 : 3030956415
Total Pages : 98 pages
Book Rating : 4.0/5 (39 download)

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Book Synopsis Quantum Crystallography: Expectations vs Reality by : Piero Macchi

Download or read book Quantum Crystallography: Expectations vs Reality written by Piero Macchi and published by Springer Nature. This book was released on 2022-03-05 with total page 98 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book explores the potential of quantum crystallography. The field accompanied the major milestones of x-ray diffraction and it has undergone a rapid evolution in the past few years. For this reason, some reflections are necessary in order to scrutinize the next steps and anticipate the future developments. After a short survey of the historical background and in depth description of the state of the art, some examples are provided of current and future applications of the know-how in this discipline. This implies attracting readership of both experts in the field and neophytes. The former will test their own views with the one exposed in the book; the newcomers, instead, will learn both what has been done and what could be done with quantum crystallography.

Electron Correlations in Solids, Molecules, and Atoms

Author : Jozef T. Devreese
Publisher : Springer Science & Business Media
ISBN 13 : 1461334977
Total Pages : 440 pages
Book Rating : 4.4/5 (613 download)

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Book Synopsis Electron Correlations in Solids, Molecules, and Atoms by : Jozef T. Devreese

Download or read book Electron Correlations in Solids, Molecules, and Atoms written by Jozef T. Devreese and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 440 pages. Available in PDF, EPUB and Kindle. Book excerpt: From July 20 till 31, 1981, the Advanced Study Institute on "Electron Correlations in Solids, Molecules and Atoms", sponsored by NATO, was held at the University of Antwerpen (U.I.A.), in the Conference Center Corsendonk. In the last few years, the problem of many-electron correlations has gained renewed attention, due to recent experimental and theoretic al developments. From the theoretical point of view, more sophisticated treatments of the homogeneous electron gas model evolved, including dynamical aspects of the electron correlation in the dielectric response. Furthermore, the homogeneous electron gas, which served as a model for simple metals, was extended to include spin- and charge-density waves and phasons. The concept of elementary excitations too was introduced not only in perfectly ordered metallic crystals, but also in magnetic alloys, in liquid metals and alloys, in semiconductors, and even in molecules and atoms. Fairly accurate quantitative calculations of these effects recently became possible, ranging from plasmon frequencies in atoms, over dielectric response of semiconduc tors and resistivity in magnetic alloys to electron-hole liquids and their phase separation. The recent technological evolution allowed for more accurate measurements in previously unaccessible domains, e.g. X-ray scatter ing and fast electron energy loss at large wavevector. Moreover, these new developments opened new perspectives in physics, accompany ing or even introducing the new concepts which also evolved in the theory.