Overview
- Creates an active learning environment, using computer-based problem solving, illustrated with a wealth of examples and exercises
- Explains basic and advanced concepts in thermodynamics, chemical kinetics, quantum mechanics, molecular structure, symmetry and crystals
- Includes an introduction to quantum chemical calculations: methodology and basis sets
- Offers students an essential guide to physical chemistry and prepares them for pursuing their own research projects
- Includes supplementary material: sn.pub/extras
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Table of contents (8 chapters)
Keywords
- 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
About this book
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.
Authors and Affiliations
About the author
Prof. Dias has authored four university student textbooks in Portuguese on Quantum Chemistry, Molecular Spectroscopy, Pascal Programming and Applications, and an Introduction to Physical Chemistry. With this current textbook on Molecular Physical Chemistry he is addressing an international readership, providing a great resource for an active learning environment.
Bibliographic Information
Book Title: Molecular Physical Chemistry
Book Subtitle: A Computer-based Approach using Mathematica® and Gaussian
Authors: José J. C. Teixeira-Dias
DOI: https://doi.org/10.1007/978-3-319-41093-7
Publisher: Springer Cham
eBook Packages: Chemistry and Materials Science, Chemistry and Material Science (R0)
Copyright Information: Springer International Publishing Switzerland 2017
Hardcover ISBN: 978-3-319-41092-0Published: 25 January 2017
Softcover ISBN: 978-3-319-82265-5Published: 12 July 2018
eBook ISBN: 978-3-319-41093-7Published: 16 January 2017
Edition Number: 1
Number of Pages: XVI, 457
Number of Illustrations: 253 b/w illustrations, 17 illustrations in colour
Topics: Physical Chemistry, Spectroscopy/Spectrometry, Thermodynamics, Atomic/Molecular Structure and Spectra, Engineering Thermodynamics, Heat and Mass Transfer