Electron Density And Bonding In Crystals
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Electron Density And Bonding In Crystals
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Author : V.G Tsirelson
language : en
Publisher: CRC Press
Release Date : 2020-11-25
Electron Density And Bonding In Crystals written by V.G Tsirelson and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-11-25 with Science categories.
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 Density And Bonding In Crystals
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Author : V.G Tsirelson
language : en
Publisher: CRC Press
Release Date : 2020-11-26
Electron Density And Bonding In Crystals written by V.G Tsirelson and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-11-26 with Science categories.
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 Density And Chemical Bonding Ii
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Author : Dietmar Stalke
language : en
Publisher: Springer
Release Date : 2012-06-05
Electron Density And Chemical Bonding Ii written by Dietmar Stalke and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-06-05 with Science categories.
T. Koritsanszky, A. Volkov, M. Chodkiewicz: New Directions in Pseudoatom-Based X-Ray Charge Density Analysis.- B. Dittrich, D. Jayatilaka: Reliable Measurements of Dipole Moments from Single-Crystal Diffraction Data and Assessment of an In-Crystal Enhancement.- B. Engels, Th. C. Schmidt, C. Gatti, T. Schirmeister, R.F. Fink: Challenging Problems in Charge Density Determination: Polar Bonds and Influence of the Environment.- S. Fux, M. Reiher: Electron Density in Quantum Theory.- K. Meindl, J.Henn: Residual Density Analysis.- C. Gatti: The Source Function Descriptor as a Tool to Extract Chemical Information from Theoretical and Experimental Electron Densities.
Chemical Bonding In Crystals And Their Properties
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Author : Anna V. Vologzhanina
language : en
Publisher: MDPI
Release Date : 2020-06-16
Chemical Bonding In Crystals And Their Properties written by Anna V. Vologzhanina and has been published by MDPI this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-06-16 with Science categories.
Unravelling an intricate network of interatomic interactions and their relations to different behaviors of chemical compounds is key to the successful design of new materials for both existing and novel applications, from medicine to innovative concepts of molecular electronics and spintronics. X-ray crystallography has proven to be very helpful in addressing many important chemical problems in modern materials science and biosciences. Intertwined with computational techniques, it provides insights into the nature of chemical bonding and the physicochemical properties (including optical, magnetic, electrical, mechanical, and others) of crystalline materials, otherwise accessible by experimental techniques that are not so readily available to chemists. In addition to the advanced approaches in charge density analysis made possible by X-ray diffraction, the information collected over the years through this technique (which is easily mined from huge databases) has tremendous use in the design of new materials for medicine, gas storage, and separation applications as well as for electronic devices. This Special Issue contains two reviews and five articles that cover very different aspects of ‘composition–structure’ and ‘structure–property’ relations identified by X-ray diffraction and complementary techniques (from conventional IR and Raman spectroscopies to cutting-edge quantum chemical calculations) and their use in crystal engineering and materials science.
Electron Density And Chemical Bonding I
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Author : Dietmar Stalke
language : en
Publisher: Springer
Release Date : 2012-06-05
Electron Density And Chemical Bonding I written by Dietmar Stalke and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-06-05 with Science categories.
D. Stalke, U. Flierler: More than Just Distances from Electron Density Studies.- A.O. Madsen: Modeling and Analysis of Hydrogen Atoms.- B.B. Iversen/J. Overgaard: Charge Density Methods in Hydrogen Bond Studies.- U. Flierler, D. Stalke: Some Main Group Chemical Perceptions in the Light of Experimental Charge Density Investigations.- D. Leusser: Electronic Structure and Chemical Properties of Lithium Organics Seen Through the Glasses of Charge Density.- L. J. Farrugia, P. Macchi: Bond Orders in Metal–Metal Interactions Through Electron Density Analysis.- W. Scherer, V. Herz, Ch. Hauf: On the Nature of β-Agostic Interactions: A Comparison Between the Molecular Orbital and Charge Density Picture.
Structure And Bonding In Crystals
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Author : Michael O'Keeffe
language : en
Publisher: Elsevier
Release Date : 2012-12-02
Structure And Bonding In Crystals written by Michael O'Keeffe and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-02 with Science categories.
Structure and Bonding in Crystals presents a new understanding of the older topics such as bond length, bond strength, and ionic radii. These concepts have been used by geochemists and geophysicists to systematize and predict phase transitions at high pressure. The final group of chapters deals with the problems of classifying complex solids and with systematic descriptions of the relationships between their structures. This book comprises 13 chapters, with the first presenting a historical perspective by Linus Pauling. The following chapters then go on to discuss quantum theory and crystal chemistry; pseudopotentials and crystal structure; quantum-defect orbital radii and the structural chemistry of simple solids; and a pseudopotential viewpoint of the electronic and structural properties of crystals. Other chapters cover elementary quantitative theory of chemical bonding; the role and significance of empirical and semiempirical correlations; theoretical probes of bonding in the disiloxy group; a comparison of experimental and theoretical bond length and angle variations; the role of nonbonded forces in crystals; molecules within infinite solids; charge density distributions; and some aspects of the ionic model of crystals. This book will be of interest to practitioners in the fields of chemistry, physics, and geology.
X Ray Charge Densities And Chemical Bonding
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Author : Philip Coppens
language : en
Publisher: International Union of Crystallography
Release Date : 1997-05-08
X Ray Charge Densities And Chemical Bonding written by Philip Coppens and has been published by International Union of Crystallography this book supported file pdf, txt, epub, kindle and other format this book has been release on 1997-05-08 with Science categories.
This book deals with the electron density distribution in molecules and solids as obtained experimentally by X-ray diffraction. It is a comprehensive treatment of the methods involved, and the interpretation of the experimental results in terms of chemical bonding and intermolecular interactions. Inorganic and organic solids, as well as metals, are covered in the chapters dealing with specific systems. As a whole, this monograph is especially appealing because of its broad interface with numerous disciplines. Accurate X-ray diffraction intensities contain fundamental information on the charge distribution in crystals, which can be compared directly with theoretical results, and used to derive other physical properties, such as electrostatic moments, the electrostatic potential and lattice energies, which are accessible by spectroscopic and thermodynamic measurements. Consequently, the work will be of great interest to a broad range of crystallographers and physical scientists.
Electron And Magnetization Densities In Molecules And Crystals
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Author : Pierre Becker
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-11-21
Electron And Magnetization Densities In Molecules And Crystals written by Pierre Becker and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-11-21 with Technology & Engineering categories.
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.
The Quantum Theory Of Atoms In Molecules
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Author : Chérif F. Matta
language : en
Publisher: John Wiley & Sons
Release Date : 2007-04-09
The Quantum Theory Of Atoms In Molecules written by Chérif F. Matta and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-04-09 with Science categories.
This book distills the knowledge gained from research into atoms in molecules over the last 10 years into a unique, handy reference. Throughout, the authors address a wide audience, such that this volume may equally be used as a textbook without compromising its research-oriented character. Clearly structured, the text begins with advances in theory before moving on to theoretical studies of chemical bonding and reactivity. There follow separate sections on solid state and surfaces as well as experimental electron densities, before finishing with applications in biological sciences and drug-design. The result is a must-have for physicochemists, chemists, physicists, spectroscopists and materials scientists.
Fundamentals Of Powder Diffraction And Structural Characterization Of Materials Second Edition
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Author : Vitalij Pecharsky
language : en
Publisher: Springer Science & Business Media
Release Date : 2008-11-26
Fundamentals Of Powder Diffraction And Structural Characterization Of Materials Second Edition written by Vitalij Pecharsky and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008-11-26 with Science categories.
A little over ?ve years have passed since the ?rst edition of this book appeared in print. Seems like an instant but also eternity, especially considering numerous developments in the hardware and software that have made it from the laboratory test beds into the real world of powder diffraction. This prompted a revision, which had to be beyond cosmetic limits. The book was, and remains focused on standard laboratory powder diffractometry. It is still meant to be used as a text for teaching students about the capabilities and limitations of the powder diffraction method. We also hope that it goes beyond a simple text, and therefore, is useful as a reference to practitioners of the technique. The original book had seven long chapters that may have made its use as a text - convenient. So the second edition is broken down into 25 shorter chapters. The ?rst ?fteen are concerned with the fundamentals of powder diffraction, which makes it much more logical, considering a typical 16-week long semester. The last ten ch- ters are concerned with practical examples of structure solution and re?nement, which were preserved from the ?rst edition and expanded by another example – R solving the crystal structure of Tylenol .