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This book introduces relativistic methods in quantum chemistry to non-experts and students. Its five sections cover classically relativity background; the Dirac question; four component methods, including symmetry, correlation, and properties; approximate methods, including perturbation theory, transformed Hamiltonians, regular approximations, matrix approximations, and pseudopotential methods; and an overview of relativistic effects on bonding.
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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)
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)
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- PublisherOxford University Press
- Publication date2007
- ISBN 10 0195140869
- ISBN 13 9780195140866
- BindingHardcover
- Number of pages546
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Introduction to Relativistic Quantum Chemistry
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Book Description Hardcover. Condition: new. Hardcover. 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 theimplementation 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, atomicsolutions, 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 separationin the Dirac equation, and proceeding to the Foldy-Wouthuysen, Douglas-Kroll, and related transformations, Breit-Pauli and direct perturbation theory, regular approximations, matrix approximations, andpseudopotential 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 theinclusion of relativity. Introduces relativistic methods in quantum chemistry to non-experts and students. This book covers relativity background, the Dirac question, four component methods, including symmetry, correlation, and properties, approximate methods, including perturbation theory, transformed Hamiltonians, regular approximations, matrix approximations, and more. Shipping may be from our Sydney, NSW warehouse or from our UK or US warehouse, depending on stock availability. Seller Inventory # 9780195140866
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Book Description Condition: New. Introduces relativistic methods in quantum chemistry to non-experts and students. This book covers relativity background, the Dirac question, four component methods, including symmetry, correlation, and properties, approximate methods, including perturbation theory, transformed Hamiltonians, regular approximations, matrix approximations, and more. Num Pages: 544 pages, 8 line illus. BIC Classification: PH; PNF; PNRP; PNRW. Category: (UU) Undergraduate. Dimension: 243 x 168 x 34. Weight in Grams: 904. . 2007. 1st Edition. Hardcover. . . . . Seller Inventory # V9780195140866
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Introduction to Relativistic Quantum Chemistry
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Book Description Hardcover. Condition: Brand New. illustrated edition. 544 pages. 10.00x6.50x1.25 inches. In Stock. Seller Inventory # __0195140869
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