Chemical Kinetics
Chemical kinetics is the branch of chemistry that measures rates of chemical reactions, studies the factors that influence them, designs and prepares new catalysts, and interprets the results at the molecular level. The independent variable of chemical ki
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olecular Physical Chemistry A Computer-based Approach using Mathematica® and Gaussian
Molecular Physical Chemistry
José J.C. Teixeira-Dias
Molecular Physical Chemistry A Computer-based Approach using Mathematica® and Gaussian
123
José J.C. Teixeira-Dias University of Aveiro Aveiro, Baixo Vouga Portugal
ISBN 978-3-319-41092-0 DOI 10.1007/978-3-319-41093-7
ISBN 978-3-319-41093-7
(eBook)
Library of Congress Control Number: 2016947376 © Springer International Publishing Switzerland 2017 This work is subject to copyright. All rights are reserved by the Publisher, whether the whole or part of the material is concerned, specifically the rights of translation, reprinting, reuse of illustrations, recitation, broadcasting, reproduction on microfilms or in any other physical way, and transmission or information storage and retrieval, electronic adaptation, computer software, or by similar or dissimilar methodology now known or hereafter developed. The use of general descriptive names, registered names, trademarks, service marks, etc. in this publication does not imply, even in the absence of a specific statement, that such names are exempt from the relevant protective laws and regulations and therefore free for general use. The publisher, the authors and the editors are safe to assume that the advice and information in this book are believed to be true and accurate at the date of publication. Neither the publisher nor the authors or the editors give a warranty, express or implied, with respect to the material contained herein or for any errors or omissions that may have been made. Printed on acid-free paper This Springer imprint is published by Springer Nature The registered company is Springer International Publishing AG The registered company address is: Gewerbestrasse 11, 6330 Cham, Switzerland
Preface
This book contains chapters on thermodynamics, chemical kinetics, quantum chemistry, molecular symmetry, molecular structure, crystals, and water, and is intended for second-year master’s students in chemistry. It presents the subject through real examples, discussing the results of molecular orbital calculations performed by Gaussian on small molecules, exploring and running Mathematica codes presented at the end of each chapter that enable the student to plot functions, normalize functions, fit data, solve equations, and test physical models; they are accompanied by detailed explanations that provide insight and a suitable environment for active learning. Each chapter contains a glossary of important scientific and technical terms, and the book includes detailed and complete answers to all exercises. Since the molecular orbital calculations presented are standard, packages other than Gaussian can alternatively be used to provide the necessary data. Students who are unfamiliar with Mathematica should watch the set of short videos provided by this software to learn to write and run small programs and follow the explanations to the selected codes at the end of each chapter. Those who are familiar with other computatio
