Introduction to Relativistic Quantum Chemistry

Introduction to Relativistic Quantum Chemistry

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  • Author: Kenneth G. Dyall
  • Publisher: Oxford University Press
  • ISBN: 0190286377
  • Category : Science
  • Languages : en
  • Pages : 544

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.


Introduction to Relativistic Quantum Chemistry

Introduction to Relativistic Quantum Chemistry

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  • Author: Kenneth G. Dyall
  • Publisher: Oxford University Press
  • ISBN: 9780198032304
  • Category : Science
  • Languages : en
  • Pages : 544

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.


Relativistic Quantum Chemistry

Relativistic Quantum Chemistry

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  • Author: Markus Reiher
  • Publisher: John Wiley & Sons
  • ISBN: 3527312927
  • Category : Science
  • Languages : en
  • Pages : 780

"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 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." --Book Jacket.


Advanced Molecular Quantum Mechanics

Advanced Molecular Quantum Mechanics

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  • Author: R. Moss
  • Publisher: Springer Science & Business Media
  • ISBN: 9400956886
  • Category : Science
  • Languages : en
  • Pages : 300

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.


Relativistic Quantum Mechanics

Relativistic Quantum Mechanics

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  • Author: Luciano Maiani
  • Publisher: CRC Press
  • ISBN: 1498722318
  • Category : Science
  • Languages : en
  • Pages : 310

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 previous courses in classical mechanics, relativity, and quantum mechanics. The introductory chapters of the book summarize the theory of special relativity and its application to the classical description of the motion of a free particle and a field. The authors then explain the quantum formulation of field theory through the simple example of a scalar field described by the Klein–Gordon equation as well as its extension to the case of spin 1⁄2 particles described by the Dirac equation. They also present the elements necessary for constructing the foundational theories of the standard model of electroweak interactions, namely quantum electrodynamics and the Fermi theory of neutron beta decay. Many applications to quantum electrodynamics and weak interaction processes are thoroughly analyzed. The book also explores the timely topic of neutrino oscillations. Logically progressing from the fundamentals to recent discoveries, this textbook provides students with the essential foundation to study more advanced theoretical physics and elementary particle physics. It will help them understand the theory of electroweak interactions and gauge theories. View the second book in this collection: Electroweak Interactions.


Introduction to Quantum Mechanics with Applications to Chemistry

Introduction to Quantum Mechanics with Applications to Chemistry

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  • Author: Linus Pauling
  • Publisher: Courier Corporation
  • ISBN: 0486134938
  • Category : Science
  • Languages : en
  • Pages : 496

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.


Ideas of Quantum Chemistry

Ideas of Quantum Chemistry

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  • Author: Lucjan Piela
  • Publisher: Elsevier
  • ISBN: 0080466761
  • Category : Science
  • Languages : en
  • Pages : 1122

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


Introduction to Relativistic Statistical Mechanics

Introduction to Relativistic Statistical Mechanics

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  • Author:
  • Publisher:
  • ISBN: 9814464120
  • Category :
  • Languages : en
  • Pages :


Relativistic Quantum Physics

Relativistic Quantum Physics

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  • Author: Tommy Ohlsson
  • Publisher: Cambridge University Press
  • ISBN: 1139504320
  • Category : Science
  • Languages : en
  • Pages : 311

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.


Relativistic Quantum Mechanics and Field Theory

Relativistic Quantum Mechanics and Field Theory

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  • Author: Franz Gross
  • Publisher: John Wiley & Sons
  • ISBN: 3527617345
  • Category : Science
  • Languages : en
  • Pages : 643

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.