Fills a gap for students of computational and theoretical chemistry by approaching the theories from a practical perspective, this textbook contains 16 different examples transforming the theories into applications invarious fields of chemistry. Includes a Live-CD with a bootable Linux system and all the necessary programs, while not being restricted to a particular computer code.

Thomas Heine is Associate Professor of Theoretical Physics and Theoretical Materials Science at Jacobs University Bremen. He obtained his degrees from TU Clausthal and TU Dresden, Germany. After several postdoctoral stages in Canada, UK, Italy and Switzerland he worked as assistant at the department of Physical Chemistry at TU Dresden, where he designed the theoretical chemistry lab courses. Prof. Heine has authored approximately 100 scientific publications. JanOle Joswig studied chemistry at the Universities of Hamburg, Konstanz and Edinburgh and received his diploma in 1999. He obtained his PhD from the University of Saarland (Saarbrücken) in 2003. After his postdoc period at Helsinki University of Technology he is currently a research associate at Technical University Dresden. His main research interests are properties of semiconductor and metal clusters and nanoparticles, global geometry optimization and proton transport in fuel cells. Achim Gelessus is the head of the Computational Laboratory for Analysis, Modeling and Visualization (CLAMV) at Jacobs University Bremen, Germany. He studied chemistry at BUGH Wuppertal, Germany and University of Sussex, UK. He obtained his PhD in Theoretical Chemistry from University Zurich, Switzerland. From 1998 until 2003 he worked as a scientific computing coordinator for the Theory Group at Max Planck Institute for Polymer Research in Mainz, Germany. His current main interest are scientific computing and computer simulations.

INTRODUCTION Basics of Computational Chemistry Aim of this Book How to use this Book Structure of this Book The Chapters The Software MOLECULAR COORDINATES AND SYMMETRY Aim Theoretical Background Demonstration Problems Review and Summary VIBRATIONS OF DIATOMIC MOLECULES: THE HARMONIC APPROXIMATION Aim Theoretical Background Demonstration Problems Review and Summary VIBRATIONS OF DIATOMIC MOLECULES: THE SCHRÖDINGER EQUATION Aim Theoretical Background Demonstration Problems Review and Summary ATOMIC ORBITALS Aim Theoretical Background Demonstration Problems Review and Summary IONISATION POTENTIALS AND ELECTRON AFFINITIES OF ATOMS Aim Theoretical Background Demonstration Problems Review and Summary HÜCKEL MOLECULAR ORBITAL THEORY: STABILITY OF CONJUGATED CARBON PI-SYSTEMS Aim Theoretical Background Demonstration Problems Review and Summary HÜCKEL MOLECULAR ORBITAL THEORY: BOND ORDER, CHARGE ORDER, AND MOLECULAR ORBITALS Aim Theoretical Background Demonstration Problems Review and Summary GEOMETRY OPTIMIZATION OF A DIATOMIC MOLECULE Aim Theoretical Background Demonstration Problems Review and Summary THE ELECTRON SPIN Aim Theoretical Background Demonstration Problems Review and Summary VIBRATIONAL SPECTROSCOPY Aim Theoretical Background Demonstration Problems Review and Summary VIBRATIONAL SPECTROSCOPY AND CHARACTER TABLES - ADVANCED TOPICS Aim Theoretical Background Demonstration Problems Review and Summary IONISATION POTENTIAL AND ELECTRON AFFINITIES OF MOLECULES Aim Theoretical Background Demonstration Problems Review and Summary THERMOCHEMISTRY Aim Theoretical Background Demonstration Problems Review and Summary MOLECULAR DYNAMICS - BASIC CONCEPTS Aim Theoretical Background Demonstration Problems Review and Summary MOLECULAR DYNAMICS AND BASIC THERMODYNAMICS Aim Theoretical Background Demonstration Problems Review and Summary MOLECULAR DYNAMICS - SIMULATED ANNEALING Aim Theoretical Background Demonstration Problems Review and Summary APPENDIX: THE COMPUTATIONAL CHEMISTRY SOFTWARE DELIVERED WITH THIS BOOK Getting Started A Brief Introduction to Linux Character Tables for Chemically Important Point Groups Computational Chemistry Software Delivered with this Book