Computational Chemistry Workbook

Computational Chemistry Workbook: Learning Through Examples

Wiley-VCH is pleased to announce the publication of the Computational Chemistry Workbook. This text is one-of-a-kind, providing a much-needed bridge between theory and practice in the field.

The publication of this text could not be timelier. More and more universities are offering courses in computational chemistry, which is used to interpret experimental results and to predict new properties. There is a strong link between computational chemistry and theoretical chemistry, due to computational chemistry using theories of theoretical chemistry in computer programs.

There are a growing number of students learning computational and theoretical chemistry. Filling a real gap, the Computational Chemistry Workbook is the first book to take a practical approach to theoretical chemistry and the fundamentals of computational chemistry. Students are guided through 11 selected topics of computational chemistry with a theoretical introduction, a guided demonstration example, and several hands-on tasks and discussions.

The Computational Chemistry Workbook has truly universal appeal in that it does not restrict the reader to a particular computer code or program. It comes with a CD containing a bootable Linux system (widely used in computational chemistry), and all the necessary programs to perform tasks hands-on. It also comes with the experience and recommendation of the authors, who have used it successfully on many courses.

The Computational Chemistry Workbook will be of great importance to those studying physical chemistry, computational chemistry or theoretical chemistry, as well as university teachers designing teaching labs on these courses. 

Contents
Introduction
Molecular Coordinates And Symmetry
Vibrations of Diatomic Molecules: The Harmonic Approximation
Vibrations of Diatomic Molecules: The Schrodinger Equation
Atomic Orbitals
Ionisation Potentials and Electron Affinities of Atoms
Huckel Molecular Orbital Theory: Stability of Conjugated Carbon Pi-Systems
Huckel Molecular Orbital Theory: Bond Order, Charge Order, and Molecular Orbitals
Geometry Optimization of a Diatomic Molecule
The Electron Spin
Vibrational Spectroscopy
Vibrational Spectroscopy and Character Tables -  Advanced Topics
Ionisation Potential and Electron Affinities of Molecules
Thermochemistry
Molecular Dynamics - Basic Concepts
Molecular Dynamics and Basic Thermodynamics
Molecular Dynamics - Simulated Annealing
Appendix: The Computational Chemistry Software Delivered with this Book