Download or read book Introduction to Relativistic Quantum Chemistry written by Kenneth G. Dyall and published by Oxford University Press. This book was released on 2007-04-19 with total page 544 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides an introduction to the essentials of relativistic effects in quantum chemistry, and a reference work that collects all the major developments in this field. It is designed for the graduate student and the computational chemist with a good background in nonrelativistic theory. In addition to explaining the necessary theory in detail, at a level that the non-expert and the student should readily be able to follow, the book discusses the implementation of the theory and practicalities of its use in calculations. After a brief introduction to classical relativity and electromagnetism, the Dirac equation is presented, and its symmetry, atomic solutions, and interpretation are explored. Four-component molecular methods are then developed: self-consistent field theory and the use of basis sets, double-group and time-reversal symmetry, correlation methods, molecular properties, and an overview of relativistic density functional theory. The emphases in this section are on the basics of relativistic theory and how relativistic theory differs from nonrelativistic theory. Approximate methods are treated next, starting with spin separation in the Dirac equation, and proceeding to the Foldy-Wouthuysen, Douglas-Kroll, and related transformations, Breit-Pauli and direct perturbation theory, regular approximations, matrix approximations, and pseudopotential and model potential methods. For each of these approximations, one-electron operators and many-electron methods are developed, spin-free and spin-orbit operators are presented, and the calculation of electric and magnetic properties is discussed. The treatment of spin-orbit effects with correlation rounds off the presentation of approximate methods. The book concludes with a discussion of the qualitative changes in the picture of structure and bonding that arise from the inclusion of relativity.
Download or read book Relativistic Quantum Chemistry written by Markus Reiher and published by John Wiley & Sons. This book was released on 2009-05-13 with total page 692 pages. Available in PDF, EPUB and Kindle. Book excerpt: Written by two researchers in the field, this book is a reference to explain the principles and fundamentals in a self-contained, complete and consistent way. Much attention is paid to the didactical value, with the chapters interconnected and based on each other. From the contents: * Fundamentals * Relativistic Theory of a Free Electron: Diracï¿1⁄2s Equation * Dirac Theory of a Single Electron in a Central Potential * Many-Electron Theory I: Quantum Electrodynamics * Many-Electron Theory II: Dirac-Hartree-Fock Theory * Elimination of the Small Component * Unitary Transformation Schemes * Relativistic Density Functional Theory * Physical Observables and Molecular Properties * Interpretive Approach to Relativistic Quantum Chemistry From beginning to end, the authors deduce all the concepts and rules, such that readers are able to understand the fundamentals and principles behind the theory. Essential reading for theoretical chemists and physicists.
Download or read book Introduction to Relativistic Quantum Chemistry written by Kenneth G. Dyall and published by Oxford University Press. This book was released on 2007-04-19 with total page 544 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides an introduction to the essentials of relativistic effects in quantum chemistry, and a reference work that collects all the major developments in this field. It is designed for the graduate student and the computational chemist with a good background in nonrelativistic theory. In addition to explaining the necessary theory in detail, at a level that the non-expert and the student should readily be able to follow, the book discusses the implementation of the theory and practicalities of its use in calculations. After a brief introduction to classical relativity and electromagnetism, the Dirac equation is presented, and its symmetry, atomic solutions, and interpretation are explored. Four-component molecular methods are then developed: self-consistent field theory and the use of basis sets, double-group and time-reversal symmetry, correlation methods, molecular properties, and an overview of relativistic density functional theory. The emphases in this section are on the basics of relativistic theory and how relativistic theory differs from nonrelativistic theory. Approximate methods are treated next, starting with spin separation in the Dirac equation, and proceeding to the Foldy-Wouthuysen, Douglas-Kroll, and related transformations, Breit-Pauli and direct perturbation theory, regular approximations, matrix approximations, and pseudopotential and model potential methods. For each of these approximations, one-electron operators and many-electron methods are developed, spin-free and spin-orbit operators are presented, and the calculation of electric and magnetic properties is discussed. The treatment of spin-orbit effects with correlation rounds off the presentation of approximate methods. The book concludes with a discussion of the qualitative changes in the picture of structure and bonding that arise from the inclusion of relativity.
Download or read book Advanced Molecular Quantum Mechanics written by R. Moss and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 251 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is primarily intended for graduate chemists and chemical physicists. Indeed, it is based on a graduate course that I give in the Chemistry Depart ment of Southampton University. Nowadays undergraduate chemistry courses usually include an introduction to quantum mechanics with particular reference to molecular properties and there are a number of excellent textbooks aimed specifically at undergraduate chemists. In valence theory and molecular spectroscopy physical concepts are often encountered that are normally taken on trust. For example, electron spin and the anomalous magnetic moment of the electron are usually accepted as postulates, although they are well understood by physicists. In addition, the advent of new techniques has led to experimental situations that can only be accounted for adequately by relatively sophisticated physical theory. Relativis tic corrections to molecular orbital energies are needed to explain X-ray photo electron spectra, while the use oflasers can give rise to multiphoton transitions, which are not easy to understand using the classical theory of radiation. Of course, the relevant equations may be extracted from the literature, but, if the underlying physics is not understood, this is a practice that is at best dissatisfy ing and at worst dangerous. One instance where great care must be taken is in the use of spectroscopically determined parameters to test the accuracy of elec tronic wave functions.
Download or read book Introduction To Relativistic Statistical Mechanics Classical And Quantum written by Remi Joel Hakim and published by World Scientific. This book was released on 2011-03-28 with total page 567 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is one of the very few books focusing on relativistic statistical mechanics, and is written by a leading expert in this special field. It started from the notion of relativistic kinetic theory, half a century ago, exploding into relativistic statistical mechanics. This will interest specialists of various fields, especially the (classical and quantum) plasma physics. However, quantum physics — to which a major part is devoted — will be of more interest since, not only it applies to quantum plasma physics, but also to nuclear matter and to strong magnetic field, cosmology, etc. Although the domain of gauge theory is not covered in this book, the topic is not completely forgotten, in particular in the domain of plasma physics. This book is particularly readable for graduate students and a fortiori to young researchers for whom it offers methods and also appropriate schemes to deal with the current problems encountered in astrophysics, in strong magnetic, in nuclear or even in high energy physics.
Download or read book Introduction to Quantum Mechanics with Applications to Chemistry written by Linus Pauling and published by Courier Corporation. This book was released on 2012-06-08 with total page 496 pages. Available in PDF, EPUB and Kindle. Book excerpt: Classic undergraduate text explores wave functions for the hydrogen atom, perturbation theory, the Pauli exclusion principle, and the structure of simple and complex molecules. Numerous tables and figures.
Download or read book Relativistic Quantum Physics written by Tommy Ohlsson and published by Cambridge University Press. This book was released on 2011-09-22 with total page 311 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum physics and special relativity theory were two of the greatest breakthroughs in physics during the twentieth century and contributed to paradigm shifts in physics. This book combines these two discoveries to provide a complete description of the fundamentals of relativistic quantum physics, guiding the reader effortlessly from relativistic quantum mechanics to basic quantum field theory. The book gives a thorough and detailed treatment of the subject, beginning with the classification of particles, the Klein–Gordon equation and the Dirac equation. It then moves on to the canonical quantization procedure of the Klein–Gordon, Dirac and electromagnetic fields. Classical Yang–Mills theory, the LSZ formalism, perturbation theory, elementary processes in QED are introduced, and regularization, renormalization and radiative corrections are explored. With exercises scattered through the text and problems at the end of most chapters, the book is ideal for advanced undergraduate and graduate students in theoretical physics.
Download or read book Relativistic Quantum Mechanics written by Hartmut Pilkuhn and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 244 pages. Available in PDF, EPUB and Kindle. Book excerpt: In this book, quantum mechanics is developed from the outset on a relativistic basis, using the superposition principle, Lorentz invariance and gauge invariance. Nonrelativistic quantum mechanics appears as a special case, and classical relativistic mechanics as another one. These special cases are important for giving plausible names to operators, for example "orbital angular momentum", "spin" or "magnetic moment". A subject which is treated for the first time in this book is the theory of binaries in terms of differential equations which have the mathematical structure of the corresponding one-body equations (Klein--Gordon for two spin- less particles, Dirac for two spinor particles).
Download or read book Ideas of Quantum Chemistry written by Lucjan Piela and published by Elsevier. This book was released on 2006-11-28 with total page 1122 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ideas of Quantum Chemistry shows how quantum mechanics is applied to chemistry to give it a theoretical foundation. The structure of the book (a TREE-form) emphasizes the logical relationships between various topics, facts and methods. It shows the reader which parts of the text are needed for understanding specific aspects of the subject matter. Interspersed throughout the text are short biographies of key scientists and their contributions to the development of the field.Ideas of Quantum Chemistry has both textbook and reference work aspects. Like a textbook, the material is organized into digestable sections with each chapter following the same structure. It answers frequently asked questions and highlights the most important conclusions and the essential mathematical formulae in the text. In its reference aspects, it has a broader range than traditional quantum chemistry books and reviews virtually all of the pertinent literature. It is useful both for beginners as well as specialists in advanced topics of quantum chemistry. The book is supplemented by an appendix on the Internet. * Presents the widest range of quantum chemical problems covered in one book * Unique structure allows material to be tailored to the specific needs of the reader * Informal language facilitates the understanding of difficult topics
Download or read book Relativistic Quantum Mechanics and Field Theory written by Franz Gross and published by John Wiley & Sons. This book was released on 2008-07-11 with total page 643 pages. Available in PDF, EPUB and Kindle. Book excerpt: An accessible, comprehensive reference to modern quantum mechanics and field theory. In surveying available books on advanced quantum mechanics and field theory, Franz Gross determined that while established books were outdated, newer titles tended to focus on recent developments and disregard the basics. Relativistic Quantum Mechanics and Field Theory fills this striking gap in the field. With a strong emphasis on applications to practical problems as well as calculations, Dr. Gross provides complete, up-to-date coverage of both elementary and advanced topics essential for a well-rounded understanding of the field. Developing the material at a level accessible even to newcomers to quantum mechanics, the book begins with topics that every physicist should know-quantization of the electromagnetic field, relativistic one body wave equations, and the theoretical explanation of atomic decay. Subsequent chapters prepare readers for advanced work, covering such major topics as gauge theories, path integral techniques, spontaneous symmetry breaking, and an introduction to QCD, chiral symmetry, and the Standard Model. A special chapter is devoted to relativistic bound state wave equations-an important topic that is often overlooked in other books. Clear and concise throughout, Relativistic Quantum Mechanics and Field Theory boasts examples from atomic and nuclear physics as well as particle physics, and includes appendices with background material. It is an essential reference for anyone working in quantum mechanics today.
Download or read book Relativistic Methods for Chemists written by Maria Barysz and published by Springer Science & Business Media. This book was released on 2010-04-15 with total page 622 pages. Available in PDF, EPUB and Kindle. Book excerpt: “Relativistic Methods for Chemists”, written by a highly qualified team of authors, is targeted at both experimentalists and theoreticians interested in the area of relativistic effects in atomic and molecular systems and processes and in their consequences for the interpretation of the heavy element’s chemistry. The theoretical part of the book focuses on the relativistic methods for molecular calculations discussing relativistic two-component theory, density functional theory, pseudopotentials and correlations. The experimentally oriented chapters describe the use of relativistic methods in different applications focusing on the design of new materials based on heavy element compounds, the role of the spin-orbit coupling in photochemistry and photobiology, and chirality and its relations to relativistic description of matter and radiation. This book is written at an intermediate level in order to appeal to a broader audience than just experts working in the field of relativistic theory.
Download or read book Relativistic Quantum Mechanics written by Luciano Maiani and published by CRC Press. This book was released on 2015-11-18 with total page 324 pages. Available in PDF, EPUB and Kindle. Book excerpt: Written by two of the most prominent leaders in particle physics, Relativistic Quantum Mechanics: An Introduction to Relativistic Quantum Fields provides a classroom-tested introduction to the formal and conceptual foundations of quantum field theory. Designed for advanced undergraduate- and graduate-level physics students, the text only requires p
Download or read book A Quantum Mechanics Primer written by Daniel T. Gillespie and published by John Wiley & Sons. This book was released on 1974 with total page 154 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Handbook of Computational Quantum Chemistry written by David B. Cook and published by Courier Corporation. This book was released on 2005-08-02 with total page 852 pages. Available in PDF, EPUB and Kindle. Book excerpt: This comprehensive text provides upper-level undergraduates and graduate students with an accessible introduction to the implementation of quantum ideas in molecular modeling, exploring practical applications alongside theoretical explanations. Topics include the Hartree-Fock method; matrix SCF equations; implementation of the closed-shell case; introduction to molecular integrals; and much more. 1998 edition.
Download or read book Quantum Chemistry written by Ajit Thakkar and published by Morgan & Claypool Publishers. This book was released on 2017-10-03 with total page 173 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides non-specialists with a basic understanding ofthe underlying concepts of quantum chemistry. It is both a text for second or third-year undergraduates and a reference for researchers who need a quick introduction or refresher. All chemists and many biochemists, materials scientists, engineers, and physicists routinely user spectroscopic measurements and electronic structure computations in their work. The emphasis of Quantum Chemistry on explaining ideas rather than enumerating facts or presenting procedural details makes this an excellent foundation text/reference. The keystone is laid in the first two chapters which deal with molecular symmetry and the postulates of quantum mechanics, respectively. Symmetry is woven through the narrative of the next three chapters dealing with simple models of translational, rotational, and vibrational motion that underlie molecular spectroscopy and statistical thermodynamics. The next two chapters deal with the electronic structure of the hydrogen atom and hydrogen molecule ion, respectively. Having been armed with a basic knowledge of these prototypical systems, the reader is ready to learn, in the next chapter, the fundamental ideas used to deal with the complexities of many-electron atoms and molecules. These somewhat abstract ideas are illustrated with the venerable Huckel model of planar hydrocarbons in the penultimate chapter. The book concludes with an explanation of the bare minimum of technical choices that must be made to do meaningful electronic structure computations using quantum chemistry software packages.
Download or read book Computational Quantum Chemistry written by Joseph J W McDouall and published by Royal Society of Chemistry. This book was released on 2015-11-09 with total page 252 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Quantum Chemistry presents computational electronic structure theory as practised in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the scope of conventional chemistry education. This professional reference book provides a comprehensive introduction to the field. Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five chapters, each providing a major aspect of the field. Electronic structure methods, the computation of molecular properties, methods for analysing the output from computations and the importance of relativistic effects on molecular properties are also discussed. Links to the websites of widely used software packages are provided so that the reader can gain first hand experience of using the techniques described in the book.
Download or read book Quantum Theory for Chemical Applications written by Jochen Autschbach and published by Oxford University Press, USA. This book was released on 2020-09-17 with total page 756 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Quantum Theory for Chemical Applications (QTCA) Quantum theory, or more specifically, quantum mechanics is endlessly fascinating, curious & strange, and often considered to be difficult to learn. It is true that quantum mechanics is a mathematical theory. Its scope, its predictions, the wisdom we gain from its results, all these become fully clear only in the context of the relevant equations and calculations. But the study of quantum mechanics is definitely worth the effort, and - as I like to tell my students- it is not rocket science"--
