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Synopsis: 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.
About the Author: Kenneth Dyall is a Senior Technical Writer for Schrodinger, Inc.. Knut Faegri is a Professor of Theoretical Chemistry at the University of Oslo.
Title: Introduction to Relativistic Quantum ...
Publisher: Oxford University Press
Publication Date: 2007
Book Condition: Used: Good
Book Description Cary, North Carolina, U.S.A.: Oxford Univ Pr, 2007. Hardcover. Book Condition: New. Ship out 1-2 business day,Brand new,US edition, Free tracking number usually 2-4 biz days delivery to worldwide Same shipping fee with US, Canada,Europe country, Australia, item will ship out from either USA or Asia. Bookseller Inventory # ABE-6340563188
Book Description Oxford University Press, USA, 2007. Hardcover. Book Condition: New. Bookseller Inventory # DADAX0195140869
Book Description Book Condition: New. This item is Print on Demand - Depending on your location, this item may ship from the US or UK. Bookseller Inventory # POD_9780195140866
Book Description Oxford University Press, 2016. Paperback. Book Condition: New. PRINT ON DEMAND Book; New; Publication Year 2016; Not Signed; Fast Shipping from the UK. No. book. Bookseller Inventory # ria9780195140866_lsuk
Book Description OUP USA, 2007. HRD. Book Condition: New. New Book.Shipped from US within 10 to 14 business days.THIS BOOK IS PRINTED ON DEMAND. Established seller since 2000. Bookseller Inventory # IP-9780195140866
Book Description OUP USA 2007-07-05, Oxford, 2007. hardback. Book Condition: New. Bookseller Inventory # 9780195140866
Book Description OUP USA, 2007. HRD. Book Condition: New. New Book. Delivered from our US warehouse in 10 to 14 business days. THIS BOOK IS PRINTED ON DEMAND.Established seller since 2000. Bookseller Inventory # IP-9780195140866
Book Description OUP USA, 2007. HRD. Book Condition: New. New Book. Shipped from UK in 4 to 14 days. Established seller since 2000. Bookseller Inventory # GB-9780195140866
Book Description Oxford University Press, 2007. Hardcover. Book Condition: New. Bookseller Inventory # INGM9780195140866
Book Description Oxford University Press Inc, United States, 2007. Hardback. Book Condition: New. Language: English . Brand New Book. 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. Bookseller Inventory # AAZ9780195140866