Perspectives in Electronic Structure Theory
The understanding in science implies insights from several different points of view. Alternative modern outlooks on electronic structure of atoms and molecules, all rooted in quantum mechanics, are presented in a single text. Together these complementary
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Roman F. Nalewajski
Perspectives in Electronic Structure Theory
Prof. Dr. Roman F. Nalewajski Jagiellonian University Department of Theoretical Chemistry ul. R. Ingardena 3 30-060 Krakow Poland [email protected]
ISBN 978-3-642-20179-0 e-ISBN 978-3-642-20180-6 DOI 10.1007/978-3-642-20180-6 Springer Heidelberg Dordrecht London New York Library of Congress Control Number: 2011934249 # Springer-Verlag Berlin Heidelberg 2012 This work is subject to copyright. All rights are reserved, whether the whole or part of the material is concerned, specifically the rights of translation, reprinting, reuse of illustrations, recitation, broadcasting, reproduction on microfilm or in any other way, and storage in data banks. Duplication of this publication or parts thereof is permitted only under the provisions of the German Copyright Law of September 9, 1965, in its current version, and permission for use must always be obtained from Springer. Violations are liable to prosecution under the German Copyright Law. The use of general descriptive names, registered names, trademarks, 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. Printed on acid-free paper Springer is part of Springer Science+Business Media (www.springer.com)
Preface
This book is primarily intended as a textbook introducing to the reader the basic elements of the quantum theory of the electronic structure of molecular systems, including in its first two parts the basic axioms of the nonrelativistic quantum mechanics and rudiments of the wave function and density based theories. Its remaining two parts, of a more monographic character, contain the Information Theory (IT) description and some elements of the modern theory of chemical reactivity, respectively. The basic aim of this book is to present in a single text alternative outlooks on the molecular electronic structure, including the basic principles and techniques of the contemporary conceptual and computational quantum chemistry, covering also the insights provided by IT. Together these complementary perspectives enhance the depth of our understanding of the electronic/ geometric structure of molecules and provide a full “vocabulary” to tackle diverse conditions, which influence their reactivity behavior. Indeed, only the insights from several different point of view amount to a real understanding of the problem. The emphasis is on the concepts involved and the key ideas encountered in these alternative approaches in the molecular quantum mechanics, and on the interpretation of calculated results in chemical terms: the bonded atoms and molecular fragments, the chemical bonds that connect these building blocks of molecules, and on their responses in a changing environment, which shape the reactivity preferences of reactants. Explanation and understanding of chemical phenomena ultimately call for the quantum mechanical description provided by the mod
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