Introduction to Relativistic Quantum Chemistry

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Kenneth G. Dyall (Senior Technical Writer, Senior Technical Writer, Schrodinger, Inc.) Knut Faegri (Professor, Professor, University of Oslo)

Introduction to Relativistic Quantum Chemistry

Kenneth G. Dyall (Senior Technical Writer, Senior Technical Writer, Schrodinger, Inc.), Knut Faegri (Professor, Professor, University of Oslo)

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English

Oxford University Press Inc
20 March 2007

Physics; Atomic & molecular physics; Analytical chemistry; Quantum & theoretical chemistry; Thermochemistry & chemical thermodynamics

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.

By: Kenneth G. Dyall (Senior Technical Writer Senior Technical Writer Schrodinger Inc.), Knut Faegri (Professor, Professor, University of Oslo)
Imprint: Oxford University Press Inc
Country of Publication: United States
Dimensions: Height: 163mm, Width: 237mm, Spine: 31mm
Weight: 907g
ISBN: 9780195140866
ISBN 10: 0195140869
Pages: 544
Publication Date: 20 March 2007
Audience: College/higher education , A / AS level
Format: Hardback
Publisher's Status: Active

Reviews for Introduction to Relativistic Quantum Chemistry

I consider this to be an excellent and surprisingly affordable text. Above and beyond the copious scientific content and the clear exposition, the authors and publisher have obviously been extremely careful in the production process-the equations and text appear essentially error-free. Anyone looking for a comprehensive and practical reference with respect to relativistic quantum theory will be well served by this volume. This book is an excellent guide to the theoretical background and the computational application of relativistic quantum chemistry. It lives up to the claim of being readable by the non-relativistic quantum chemist, and I can recommend it to anyone interested in using or developing these methods. Chemistry World