Introduction to Relativistic Quantum Chemistry
by Kenneth G. Dyall (Author), Knut Faegri
Editorial Reviews
by Kenneth G. Dyall (Author), Knut Faegri
Editorial Reviews
Product 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.
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.
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.
Product Details
Hardcover: 544 pages
Publisher: Oxford University Press, USA
(April 19, 2007)
Language: English
ISBN-10: 0195140869
ISBN-13: 978-0195140866
Product Dimensions: 9.3 x 6 x 1.2 inches
Shipping Weight: 2 pounds
Download from here
http://www.mediafire.com/?fvjbhjbyoxq
Publisher: Oxford University Press, USA
(April 19, 2007)
Language: English
ISBN-10: 0195140869
ISBN-13: 978-0195140866
Product Dimensions: 9.3 x 6 x 1.2 inches
Shipping Weight: 2 pounds
Download from here
http://www.mediafire.com/?fvjbhjbyoxq
