Computational Chemistry Workbook

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. Jan-Ole 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 post-doc 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 BookHow 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