Molecular physical chemistry : a computer-based approach using Mathematica® and Gaussian / José J. C. Teixeira-Dias.
Teixeira, José (Teixeira-Dias), author.
2017
QD453.3
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Title Molecular physical chemistry : a computer-based approach using Mathematica® and Gaussian / José J. C. Teixeira-Dias.
Author Teixeira, José (Teixeira-Dias), author.
ISBN 9783319410937 (electronic book)
3319410938 (electronic book)
9783319410920
DOI https://doi.org/10.1007/978-3-319-41093-7
Published Cham, Switzerland : Springer, 2017.
Language English
Description 1 online resource (xiv, 457 pages) : illustrations
Item Number 10.1007/978-3-319-41093-7 doi
Call Number QD453.3
Dewey Decimal Classification 541
Summary 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.
Bibliography, etc. Note Includes bibliographical references and index.
Access Note Access limited to authorized users.
Source of Description Online resource; title from PDF title page (SpringerLink, viewed January 30, 2017).
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Thermodynamics
Chemical Kinetics
Schrödinger Equation
Molecular Symmetry
Molecular Structure
Crystals
Water
Appendix
Solutions to the Exercises.

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