Introduction to Relativistic Quantum Chemistry
By addebook • Jun 22nd, 2008 • Category: Chemistry •
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Introduction to Relativistic Quantum Chemistry
By Kenneth G. Dyall, Knut Faegri
Publisher: Oxford University Press, USA
Number Of Pages: 544
Publication Date: 2007-03-23
Sales Rank: 949525
ISBN / ASIN: 0195140869
EAN: 9780195140866
Binding: Hardcover
Manufacturer: Oxford University Press, USA
Studio: Oxford University Press, USA
Average Rating: 5
pass:
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.
Review:
Easily the best book on the topic
The two authors have succeeded in delivering a didactically well prepared textbook. The writing is very clear ( as was to be expected knowing the elegant writing of articles published by the authors). The authors have succeeded in the difficult act of balancing between to much background information and too little (ragarding both physics and mathematics). Especially for a topic like relativistic quantum chemistry it is important to find a style that is comprehensible for chemists. Reading this book is really highly rewarding, the authors insightful writing reveals interesting connections and gives explanations that can easily be missed by going through textbooks written for theoretical physicists. The book covers all important aspects of relativistic quantum chemistry and gives even a short introduction to QED and parity violation. I can recommend this book wholeheartedly to both teachers and students interested in the topic.
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