This is the physical chemistry textbook for students with an affinity for computers! It offers
basic and advanced knowledge for students in the second year of chemistry masters studies and
beyond. In seven chapters the book presents thermodynamics chemical kinetics quantum
mechanics and molecular structure (including an introduction to quantum chemical calculations)
molecular symmetry and crystals. The application of physical-chemical knowledge and problem
solving is demonstrated in a chapter on water treating both the water molecule as well as
water in condensed phases.Instead of a traditional textbook top-down approach this book
presents the subjects on the basis of examples exploring and running computer programs
(Mathematica®) discussing the results of molecular orbital calculations (performed using
Gaussian) on small molecules and turning to suitable reference works to obtain thermodynamic
data. Selected Mathematica® codes are explained at the end of each chapter and cross-referenced
with the text enabling students to plot functions solve equations fit data normalize
probability functions manipulate matrices and test physical models. In addition the book
presents clear and step-by-step explanations and provides detailed and complete answers to all
exercises. In this way it creates an active learning environment that can prepare students for
pursuing their own research projects further down the road.Students who are not yet familiar
with Mathematica® or Gaussian will find a valuable introduction to computer-based problem
solving in the molecular sciences. Other computer applications can alternatively be used. For
every chapter learning goals are clearly listed in the beginning so that readers can easily
spot the highlights and a glossary in the end of the chapter offers a quick look-up of
important terms.
