Research and Markets: Computational Chemistry Workbook: Learning Through Examples

DUBLIN-(Business Wire)-September 23, 2009 - Research and Markets (http://www.researchandmarkets.com/research/dd8abe/computational_chem) has announced the addition of John Wiley and Sons Ltd's new report "Computational Chemistry Workbook: Learning Through Examples" to their offering.

The book is addressed to later undergraduate, graduate, later Bachelor and Masters students taking a physical chemistry, a computational chemistry or a theoretical chemistry course and university teachers designing teaching labs at these courses. The students are guided through 11 selected topics of computational chemistry with a theoretical introduction, a guided demonstration example, several hands-on tasks and discussions. With the book, a CD is distributed, which contains example software enabling the reader to perform the hand-on tasks. The book is, however, written in a general way, so various other computer programs can also be used at convenience of the reader.

Fills a gap for students of computational and theoretical chemistry by approaching the theories from a practical perspective, this textbook contains 11 different examples transforming the theories into applications in various 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.

Key Topics Covered:

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