Download or read book A Semiempirical Model for the Electronic Structures of Transition Metal Complexes written by Harold Basch and published by . This book was released on 1966 with total page 252 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Molecular Electronic Structures of Transition Metal Complexes II written by David Michael P. Mingos and published by Springer Science & Business Media. This book was released on 2012-01-11 with total page 247 pages. Available in PDF, EPUB and Kindle. Book excerpt: T. Ziegler: A Chronicle About the Development of Electronic Structure Theories for Transition Metal Complexes.- J. Linderberg: Orbital Models and Electronic Structure Theory.- J.S. and J.E. Avery: Sturmians and Generalized Sturmians in Quantum Theory.- B.T Sutcliffe: Chemistry as a “Manifestation of Quantum Phenomena” and the Born–Oppenheimer Approximation?- A.J. McCaffery: From Ligand Field Theory to Molecular Collision Dynamics: A Common Thread of Angular Momentum.- M. Atanasov, D. Ganyushin, K. Sivalingam and F. Neese: A Modern First-Principles View on Ligand Field Theory Through the Eyes of Correlated Multireference Wavefunctions.- R.S. Berry and B.M. Smirnov: The Phase Rule: Beyond Myopia to Understanding.

Download or read book Molecular Electronic Structures of Transition Metal Complexes I written by David Michael P. Mingos and published by Springer Science & Business Media. This book was released on 2012-01-13 with total page 227 pages. Available in PDF, EPUB and Kindle. Book excerpt: J.P. Dahl: Carl Johan Ballhausen (1926–2010).- J.R. Winkler and H.B. Gray: Electronic Structures of Oxo-Metal Ions.- C.D. Flint: Early Days in Kemisk Laboratorium IV and Later Studies.- J.H. Palmer: Transition Metal Corrole Coordination Chemistry. A Review Focusing on Electronic Structural Studies.- W.C. Trogler: Chemical Sensing with Semiconducting Metal Phthalocyanines.- K.M. Lancaster: Biological Outer-Sphere Coordination.- R.K. Hocking and E.I. Solomon: Ligand Field and Molecular Orbital Theories of Transition Metal X-ray Absorption Edge Transitions.- K.B. Møller and N.E. Henriksen: Time-resolved X-ray diffraction: The dynamics of the chemical bond.

Download or read book Transition Metals in Coordination Environments written by Ewa Broclawik and published by Springer. This book was released on 2019-03-16 with total page 532 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book focuses on the electronic properties of transition metals in coordination environments. These properties are responsible for the unique and intricate activity of transition metal sites in bio- and inorganic catalysis, but also pose challenges for both theoretical and experimental studies. Written by an international group of recognized experts, the book reviews recent advances in computational modeling and discusses their interplay using experiments. It covers a broad range of topics, including advanced computational methods for transition metal systems; spectroscopic, electrochemical and catalytic properties of transition metals in coordination environments; metalloenzymes and biomimetic compounds; and spin-related phenomena. As such, the book offers an invaluable resource for all researchers and postgraduate students interested in both fundamental and application-oriented research in the field of transition metal systems.

Download or read book A Theoretical Study of the Electronic Structure of Transition metal Complexes written by James W. Richardson and published by . This book was released on 1956 with total page 128 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Molecular Electronic Structures of Transition Metal Complexes I written by David Michael P. Mingos and published by Springer Science & Business Media. This book was released on 2012-01-11 with total page 227 pages. Available in PDF, EPUB and Kindle. Book excerpt: J.P. Dahl: Carl Johan Ballhausen (1926–2010).- J.R. Winkler and H.B. Gray: Electronic Structures of Oxo-Metal Ions.- C.D. Flint: Early Days in Kemisk Laboratorium IV and Later Studies.- J.H. Palmer: Transition Metal Corrole Coordination Chemistry. A Review Focusing on Electronic Structural Studies.- W.C. Trogler: Chemical Sensing with Semiconducting Metal Phthalocyanines.- K.M. Lancaster: Biological Outer-Sphere Coordination.- R.K. Hocking and E.I. Solomon: Ligand Field and Molecular Orbital Theories of Transition Metal X-ray Absorption Edge Transitions.- K.B. Møller and N.E. Henriksen: Time-resolved X-ray diffraction: The dynamics of the chemical bond.

Download or read book Semiempirical Methods of Electronic Structure Calculation written by Gerald Segal and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 319 pages. Available in PDF, EPUB and Kindle. Book excerpt: If one reflects upon the range of chemical problems accessible to the current quantum theoretical methods for calculations on the electronic structure of molecules, one is immediately struck by the rather narrow limits imposed by economic and numerical feasibility. Most of the systems with which experimental photochemists actually work are beyond the grasp of ab initio methods due to the presence of a few reasonably large aromatic ring systems. Potential energy surfaces for all but the smallest molecules are extremely expensive to produce, even over a restricted group of the possible degrees of freedom, and molecules containing the higher elements of the periodic table remain virtually untouched due to the large numbers of electrons involved. Almost the entire class of molecules of real biological interest is simply out of the question. In general, the theoretician is reduced to model systems of variable appositeness in most of these fields. The fundamental problem, from a basic computational point of view, is that large molecules require large numbers of basis functions, whether Slater type orbitals or Gaussian functions suitably contracted, to provide even a modestly accurate description of the molecular electronic environment. This leads to the necessity of dealing with very large matrices and numbers of integrals within the Hartree-Fock approximation and quickly becomes both numerically difficult and uneconomic.

Download or read book Molecular Electronic Structures of Transition Metal Complexes written by David Michael Patrick Mingos and published by . This book was released on 2012 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Molecular Electronic Structures of Transition Metal Complexes written by Carl Johan Ballhausen and published by . This book was released on 1979 with total page 224 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Electronic Structure and Properties of Transition Metal Compounds written by Isaac B. Bersuker and published by John Wiley & Sons. This book was released on 2010-12-01 with total page 658 pages. Available in PDF, EPUB and Kindle. Book excerpt: With more than 40% new and revised materials, this second edition offers researchers and students in the field a comprehensive understanding of fundamental molecular properties amidst cutting-edge applications. Including ~70 Example-Boxes and summary notes, questions, exercises, problem sets, and illustrations in each chapter, this publication is also suitable for use as a textbook for advanced undergraduate and graduate students. Novel material is introduced in description of multi-orbital chemical bonding, spectroscopic and magnetic properties, methods of electronic structure calculation, and quantum-classical modeling for organometallic and metallobiochemical systems. This is an excellent reference for chemists, researchers and teachers, and advanced undergraduate and graduate students in inorganic, coordination, and organometallic chemistry.

Download or read book Scientific and Technical Aerospace Reports written by and published by . This book was released on 1995 with total page 704 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Electronic Structure Correlation Effects and Physical Properties of D and F metals and Their Compounds written by Valentin Yu Irkhin and published by Cambridge Int Science Publishing. This book was released on 2007 with total page 464 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book includes all main physical properties of d- and f-transition-metal systems and corresponding theoretical concepts. Special attention is paid to the theory of magnetism and transport phenomena. Some examples of non-traditional questions which are treated in detail in the book: the influence of density of states singularities on electron properties; many-electron description of strong itinerant magnetism; mechanisms of magnetic anisotropy; microscopic theory of anomalous transport phenomena in ferromagnets. Besides considering classical problems of solid state physics as applied to transition metals, modern developments in the theory of correlation effects in d- and f-compounds are considered within many-electron models. The book contains, where possible, a simple physical discussion. More difficult questions are considered in Appendices.

Download or read book A THEORETICAL STUDY OF THE ELECTRONIC STRUCTURE OF TRANSITION METAL COMPLEXES written by and published by . This book was released on 1956 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: A single theoretical approach to the understanding of the electronic structnre and properties of transitionmetal complexes is developed which is applicable to any such system regardless of the experimentally measured magnetic properties. This approach combines the quantitative advantages of the physical or crystalline field theory with the intuitive advantages of the chemical or hybrid orbital theory. Results are presented from a semi-empirical treatment of the fluoride and ammonin ligands, and the approximations inherent in the theory and calculations are exposed for their bearing upon the conclusions. 117 references. (C.H.).

Download or read book Elementary Electronic Structure written by Walter Ashley Harrison and published by World Scientific. This book was released on 2004 with total page 866 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is a revised edition of the 1999 text on the electronic structure and properties of solids, similar in spirit to the well-known 1980 text Electronic Structure and the Properties of Solids. The revisions include an added chapter on glasses, and rewritten sections on spin-orbit coupling, magnetic alloys, and actinides. The text covers covalent semiconductors, ionic insulators, simple metals, and transition-metal and f-shell-metal systems. It focuses on the most important aspects of each system, making what approximations are necessary in order to proceed analytically and obtain formulae for the properties. Such back-of-the-envelope formulae, which display the dependence of any property on the parameters of the system, are characteristic of Harrison's approach to electronic structure, as is his simple presentation and his provision of all the needed parameters.In spite of the diversity of systems and materials, the approach is systematic and coherent, combining the tight-binding (or atomic) picture with the pseudopotential (or free-electron) picture. This provides parameters ? the empty-core radii as well as the covalent energies ? and conceptual bases for estimating the various properties of all these systems. Extensive tables of parameters and properties are included.The book has been written as a text, with problems at the end of each chapter, and others can readily be generated by asking for estimates of different properties, or different materials, than those treated in the text. In fact, the ease of generating interesting problems reflects the extraordinary utility and simplicity of the methods introduced. Developments since the 1980 publication have made the theory simpler and much more accurate, besides allowing much wider application.

Download or read book Metal Ligand Interactions From Atoms to Clusters to Surfaces written by Dennis R. Salahub and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 428 pages. Available in PDF, EPUB and Kindle. Book excerpt: Metal-ligand interactions are currently being studied in different fields, from a variety of points of view, and recent progress has been substantial. Whole new classes of compounds and reactions have been found; an arsenal of physical methods has been developed; mechanistic detail can be ascertained to an increasingly minute degree; and the theory is being developed to handle systems of ever-growing complexity. As usual, such multidisciplinarity leads to great opportunities, coupled with great problems of communication between specialists. It is in its promotion of interactions across these fields that Metal-Ligand Interactions: From Atoms, to Clusters, to Surfaces makes its timely contribution: the tools, both theoretical and experimental, are highly developed, and fundamental questions remain unanswered. The most fundamental of these concerns the nature of the microscopic interactions between metal atoms (clusters, surfaces) and ligands (atoms, molecules, absorbates, reagents, products) and the changes in these interactions during physical and chemical transformation. In Metal-Ligand Interactions, leading experts discuss the following, vital aspects: ab initio theory, semi-empirical theory, density functional theory, complexes and clusters, surfaces, and catalysis.

Download or read book Practical Approaches to Biological Inorganic Chemistry written by Robert R. Crichton and published by Elsevier. This book was released on 2019-09-10 with total page 504 pages. Available in PDF, EPUB and Kindle. Book excerpt: Practical Approaches to Biological Inorganic Chemistry, Second Edition, reviews the use of spectroscopic and related analytical techniques to investigate the complex structures and mechanisms of biological inorganic systems that contain metals. Each chapter presents an overview of the technique, including relevant theory, a clear explanation of what it is, how it works, and how the technique is actually used to evaluate biological structures. New chapters cover Raman Spectroscopy and Molecular Magnetochemistry, but all chapters have been updated to reflect the latest developments in discussed techniques. Practical examples, problems and many color figures are also included to illustrate key concepts. The book is designed for researchers and students who want to learn both the basics and more advanced aspects of key methods in biological inorganic chemistry. Presents new chapters on Raman Spectroscopy and Molecular Magnetochemistry, as well as updated figures and content throughout Includes color images throughout to enable easier visualization of molecular mechanisms and structures Provides worked examples and problems to help illustrate and test the reader’s understanding of each technique Written by leading experts who use and teach the most important techniques used today to analyze complex biological structures

Download or read book Hybrid Methods of Molecular Modeling written by Andrei L. Tchougréeff and published by Springer Science & Business Media. This book was released on 2008-08-01 with total page 360 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is a self-contained advanced review offering step by step derivation of the consistent theoretical picture of hybrid modeling methods and the thorough analysis of the concepts and current practical methods of hybrid modeling based on this theory. The book presents its material in a sequential way paying attention both to the physical soundness of the approximations used and to the mathematical rigor necessary for practical developing of the robust modeling code.