Relativistic methods for chemists
著者
書誌事項
Relativistic methods for chemists
（Challenges and advances in computational chemistry and physics / series editor, Jerzy Leszczynski, v. 10）
Springer, c2010
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内容説明・目次
内容説明
"Relativistic Methods for Chemists", written by a highly qualified team of authors, is targeted at both experimentalists and theoreticians interested in the area of relativistic effects in atomic and molecular systems and processes and in their consequences for the interpretation of the heavy element's chemistry.
The theoretical part of the book focuses on the relativistic methods for molecular calculations discussing relativistic two-component theory, density functional theory, pseudopotentials and correlations. The experimentally oriented chapters describe the use of relativistic methods in different applications focusing on the design of new materials based on heavy element compounds, the role of the spin-orbit coupling in photochemistry and photobiology, and chirality and its relations to relativistic description of matter and radiation.
This book is written at an intermediate level in order to appeal to a broader audience than just experts working in the field of relativistic theory.
目次
1. An Introduction to Relativistic Quantum Chemistry (W.H. Eugen Schwarz).- 2. Relativistic Effects and the Chemistry of the Heavier Main Group Elements (John S. Thayer).- 3. Why do we Need Relativistic Computational Methods? (Jacek Styszynski).- 4. Two-Component Relativistic Theories (Maria Barysz).- 5. Relativistic Density Functional Theory (Christoph van Wullen).- 6. Relativistic Pseudopotentials (Xiaoyan Cao and Michael Dolg).- 7. Four-Component Electronic Structure Methods (Ephraim Eliav and Uzi Kaldor).- 8. The Effects Of Relativity in Materials Science: Core Electron-Spectra (R. Broer).- 9. Relativistic Symmetries in the Electronic Structure and Properties of Molecules (Devashis Majumdar, Szczepan Roszak, and Jerzy Leszczynski).- 10. Relativistic String-Based Electron Correlation Methods (Timo Fleig).- 11. Electronic Structure and Chemistry of the Heaviest Elements (V. Pershina).- 12. Relativistic Effects on Magnetic Resonance Parameters and Other Properties of Inorganic Molecules and Metal Complexes (Jochen Autschbach).
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