Introduction to Relativistic Quantum Chemistry PDF Download
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Author: Kenneth G. Dyall
Publisher: Oxford University Press
ISBN: 0190286377
Category : Science
Languages : en
Pages : 544
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Book Description
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.
Author: Kenneth G. Dyall
Publisher: Oxford University Press
ISBN: 0190286377
Category : Science
Languages : en
Pages : 544
Get Book
Book Description
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.
Author: Markus Reiher
Publisher: John Wiley & Sons
ISBN: 3527627499
Category : Science
Languages : en
Pages : 692
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Book Description
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.
Author: R. Moss
Publisher: Springer
ISBN: 9789400956902
Category : Science
Languages : en
Pages : 0
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Book Description
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.
Author: Kenneth G. Dyall
Publisher: Oxford University Press
ISBN: 9780198032304
Category : Science
Languages : en
Pages : 544
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Book Description
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.
Author: Linus Pauling
Publisher: Courier Corporation
ISBN: 0486134938
Category : Science
Languages : en
Pages : 496
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Book Description
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.
Author:
Publisher:
ISBN: 9814464120
Category :
Languages : en
Pages :
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Book Description
Author: Walter Greiner
Publisher: Springer Science & Business Media
ISBN: 3642880223
Category : Science
Languages : en
Pages : 417
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Book Description
The need for a second edition of our text on Quantum Electrodynamics has given us the opportunity to implement some corrections and amendments. We have corrected a number of misprints and minor errors and have supplied additional explanatory remarks at various places. Furthermore some new material has been included on the magnetic moment of the muon (in Example 5. 6) and on the Lamb shift (in Example 5. 8). Finally, we have added the new Example 3. 17 which explains the equivalent photon method. We thank several colleagues for helpful comments and also are grateful to Dr. R. Mattiello who has supervised the preparation of the second edition of the book. Furthermore we acknowledge the agreeable collaboration with Dr. H. J. K6lsch and his team at Springer-Verlag, Heidelberg. Frankfurt am Main, Walter Greiner July 1994 Joachim Reinhardt Preface to the First Edition Theoretical physics has become a many-faceted science. For the young student it is difficult enough to cope with the overwhelming amount of new scientific material that has to be learned, let alone obtain an overview of the entire field, which ranges from mechanics through electrodynamics, quantum mechanics, field theory, nuclear and heavy-ion science, statistical mechanics, thermodynamics, and solid state theory to elementary-particle physics. And this knowledge should be acquired in just 8-10 semesters, during which, in addition, a Diploma or Master's thesis has to be worked on or examinations prepared for.
Author: Charles Nash
Publisher: Courier Corporation
ISBN: 0486477525
Category : Science
Languages : en
Pages : 240
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Book Description
"This graduate-level text contains statistical and quantitative techniques for performing calculations in quantum field theory. Topics include renormalization, functional differentiation and integration, and the Schwinger-Dyson equations; dimensional regularization; the gauge and infrared properties of quantum electrodynamics; and asymptotic behavior and renormalization group methods. Reference features include an appendix, bibliography, and index. 1978 edition"--
Author: Tommy Ohlsson
Publisher: Cambridge University Press
ISBN: 1139504320
Category : Science
Languages : en
Pages : 311
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Book Description
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.
Author: James Bjorken
Publisher: McGraw-Hill Science/Engineering/Math
ISBN: 9780072320022
Category : Science
Languages : en
Pages : 0
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Book Description
In this text the authors develop a propagator theory of Dirac particles, photons, and Klein-Gordon mesons and per- form a series of calculations designed to illustrate various useful techniques and concepts in electromagnetic, weak, and strong interactions. these include defining and implementing the renormalization program and evaluating effects of radia- tive corrections, such as the Lamb shift, in low-order calculations. The necessary background for the book is pro- vided by a course in nonrelativistic quantum mechanics at the general level of Schiff's text, QUANTUM MECHANICS.
