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| Kenneth G. Dyall, Knut Faegri Jr. | ||||
| Oxford University Press | ||||
| 2.03 MB | ||||
| English | ||||
| pages | ||||
| 2.03 MB | ||||
[tab] [content title="Summary"] This book serves as an introduction to the essential relativistic effects in quantum chemistry and acts as a comprehensive reference on significant developments in the field. It is tailored for graduate students and computational chemists who possess a solid understanding of nonrelativistic theory. The text not only explains the necessary theoretical concepts in detail, making them accessible to both non-experts and students, but also discusses how to implement these theories in practical calculations. After a brief overview of classical relativity and electromagnetism, the Dirac equation is introduced, with explorations of its symmetry, atomic solutions, and interpretations. The book then develops four-component molecular methods, covering self-consistent field theory, basis set usage, double-group and time-reversal symmetry, correlation methods, and molecular properties, along with a summary of relativistic density functional theory. Emphasis is placed on the fundamentals of relativistic theory and how it diverges from nonrelativistic approaches. Next, approximate methods are addressed, starting with spin separation in the Dirac equation and progressing through the Foldy-Wouthuysen, Douglas-Kroll, and related transformations, as well as Breit-Pauli and direct perturbation theories. It also covers regular and matrix approximations, pseudopotential, and model potential methods. For each approximation, the book develops one-electron operators and many-electron methods, presents spin-free and spin-orbit operators, and discusses the calculation of electric and magnetic properties, concluding with the treatment of spin-orbit effects with correlation. Finally, the book wraps up with a discussion on the qualitative changes in the understanding of structure and bonding that arise from incorporating relativity into quantum chemistry. [/content] [content title="Content"] [/content] [content title="Author(s)"] [/content] [/tab]
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