Relativistic Methods for Chemists

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Maria Barysz, Yasuyuki Ishikawa
Springer Science & Business Media, 15 апр. 2010 г. - Всего страниц: 613
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“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.

 

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Содержание

1 An Introduction to Relativistic Quantum Chemistry
1
2 Relativistic Effects and the Chemistry of the Heavier Main Group Elements
63
3 Why do we Need Relativistic Computational Methods?
99
4 TwoComponent Relativistic Theories
165
5 Relativistic Density Functional Theory
191
6 Relativistic Pseudopotentials
215
7 FourComponent Electronic Structure Methods
278
Core Electron Spectra
351
9 Relativistic Symmetries in the Electronic Structure and Properties of Molecules
372
10 Relativistic StringBased Electron Correlation Methods
407
11 Electronic Structure and Chemistry of the Heaviest Elements
450
12 Relativistic Effects on Magnetic Resonance Parameters and Other Properties of Inorganic Molecules and Metal Complexes
521
Index
599
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