|Book Name:||[PDF] Molecular Physical Chemistry – A Computer-based Approach using Mathematica and Gaussian|
Molecular Physical Chemistry – A Computer-based Approach using Mathematica and Gaussian
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.
Molecular Physical Chemistry: A Computer-based Approach using Mathematica® and Gaussian
Author(s): José J. C. Teixeira-Dias (auth.)
Publisher: Springer International Publishing, Year: 2017
[PDF] Molecular Physical Chemistry – A Computer-based Approach using Mathematica and Gaussian Table Of Contents
Front Matter….Pages i-xiv
Chemical Kinetics….Pages 83-111
The Schrödinger Equation….Pages 113-205
Molecular Symmetry….Pages 207-241
Molecular Structure….Pages 243-285
Back Matter….Pages 399-457