Computational Chemistry Workbook: Learning Through Examples

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.

Computational chemistry is a growing field, as an increasing number of chemists use it to interpret experimental results and predict new properties. Since it uses the theories of theoretical chemistry in programs, computational chemistry is related to theoretical chemistry.

Filling a gap for students of computational and theoretical chemistry by approaching the theories from a practical perspective, this textbook contains eleven different examples applying the theories to various fields of chemistry.

From the contents:

• Molecular coordinates and symmetry

• Vibrations of diatomic molecules

• Atomic orbitals

• Ionisation potentials and electron affinities of atoms

• Huckel molecular orbital theory

• Geometry optimization of a diatomic molecule

• The electron spin

• Vibrational spectroscopy

• Ionisation potential and electron affinities of molecules

• Thermochemistry

• Molecular dynamics

Includes a Live-CD with a bootable Linux system plus 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.

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 (Saarbrucken) 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.