Molecular Physical Chemistry

A Computer-based Approach using Mathematica® and Gaussian

  • José J. C. Teixeira-Dias

Table of contents

  1. Front Matter
    Pages i-xvi
  2. José J. C. Teixeira-Dias
    Pages 1-82
  3. José J. C. Teixeira-Dias
    Pages 83-111
  4. José J. C. Teixeira-Dias
    Pages 113-205
  5. José J. C. Teixeira-Dias
    Pages 207-241
  6. José J. C. Teixeira-Dias
    Pages 243-285
  7. José J. C. Teixeira-Dias
    Pages 287-329
  8. José J. C. Teixeira-Dias
    Pages 331-398
  9. José J. C. Teixeira-Dias
    Pages E1-E1
  10. Back Matter
    Pages 399-457

About this book


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.

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.

Students who are not yet familiar with Mathematica® or Gaussian will find a valuable introduction to computer-based problem solving in the molecular sciences.


Physical chemistry textbook Physical chemistry with the computer Chemical thermodynamics and reaction kinetics Interaction matter and radiation Quantum mechanics Introduction quantum chemical calculations Teaching physical chemistry Problems and solutions physical chemistry Physical chemistry exercises Physical chemistry Mathematica Computer Programs for Physical Chemistry Molecular symmetry Crystals (translation symmetry) Gaussian calculations

Authors and affiliations

  • José J. C. Teixeira-Dias
    • 1
  1. 1.University of AveiroAveiroPortugal

Bibliographic information