“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.
Зміст
An Introduction to Relativistic Quantum Chemistry.- Relativistic Effects and the Chemistry of the Heavier Main Group Elements.- Why do we Need Relativistic Computational Methods?.- Two-Component Relativistic Theories.- Relativistic Density Functional Theory.- Relativistic Pseudopotentials.- Four-Component Electronic Structure Methods.- The Effects of Relativity in Materials Science: Core Electron Spectra.- Relativistic Symmetries in the Electronic Structure and Properties of Molecules.- Relativistic String-Based Electron Correlation Methods.- Electronic Structure and Chemistry of the Heaviest Elements.- Relativistic Effects on Magnetic Resonance Parameters and Other Properties of Inorganic Molecules and Metal Complexes.
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