Description
Book SynopsisQuantum Chemical Methods In Main-Group Chemistry Thomas M. Klapötke Axel Schulz University of Munich, Germany With an invited chapter by Richard D. Harcourt University of Melbourne, Australia Computational quantum chemistry has emerged in recent years as a key tool for the elucidation of molecular structure and molecular properties. However, it is still sometimes regarded as a highly theoretical subject of limited practical value. In this book the authors emphasize the strong link between quantum chemical calculations and experiment. The book is a fascinating blend of theory and experiment, and deals with topical and interesting molecules, using state-of-the-art techniques and accompanied by full explanations. In Part 1 of Quantum Chemical Methods in Main-Group Chemistry, modern quantum mechanical procedures are described in a concise and systematic manner. Sufficient theory is provided to enable the reader to come to terms with the primary features of the methodology. In Part II, nume
Table of ContentsTHEORETICAL BACKGROUND OF AB INITIO CALCULATIONS.
Quantum Mechanical Basics.
SCF Calculations.
The Electron Correlation.
Relativistic Effects.
Normal Coordinates and Frequency Analysis.
Population Analysis.
Basis Sets.
APPLIED COMPUTATIONAL QUANTUM CHEMISTRY.
Group 1.
Group 2.
Group 13.
Group 14.
Group 15.
Group 16.
Group 17.
Group 18.
QUALITATIVE VALENCE BOND DESCRIPTIONS OF THE ELECTRONIC STRUCTURES OF SOME ELECTRON-RICH MOLECULES, USING INCREASED-VALENCE THEORY.
Increased-Valence Structures.
References.
Index.
