E-Book Overview
Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity , the first book in a two-volume set, focuses on the structure and reactivity of systems and phenomena. A new addition to the series Atoms, Molecules, and Clusters, this book offers chapters written by experts in their fields. It enables readers to learn how concepts from ab initio quantum chemistry and density functional theory (DFT) can be used to describe, understand, and predict electronic structure and chemical reactivity. This book covers a wide range of subjects, including discussions on the following topics: DFT, particularly the functional and conceptual aspects Excited states, molecular electrostatic potentials, and intermolecular interactions General theoretical aspects and application to molecules Clusters and solids, electronic stress, and electron affinity difference The information theory and the virial theorem New periodic tables The role of the ionization potential Although most of the chapters are written at a level that is accessible to a senior graduate student, experienced researchers will also find interesting new insights in these experts’ perspectives. This comprehensive book provides an invaluable resource toward understanding the whole gamut of atoms, molecules, and clusters.
E-Book Content
Atoms, Molecules, and Clusters
CONCEPTS AND METHODS IN MODERN THEORETICAL CHEMISTRY ELECTRONIC STRUCTURE AND REACTIVITY
EDITED BY
Swapan Kumar Ghosh Pratim Kumar Chattaraj
ConCepts and Methods in Modern theoretiCal CheMistry ElEctronic structurE and rEactivity
Atoms, molecules, And clusters Structure, Reactivity, and Dynamics Series Editor: Pratim Kumar Chattaraj Aromaticity and Metal Clusters Edited by Pratim Kumar Chattaraj Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity Edited by Swapan Kumar Ghosh and Pratim Kumar Chattaraj Concepts and Methods in Modern Theoretical Chemistry: Statistical Mechanics Edited by Swapan Kumar Ghosh and Pratim Kumar Chattaraj Quantum Trajectories Edited by Pratim Kumar Chattaraj
Atoms, Molecules, and Clusters
ConCepts and Methods in Modern theoretiCal CheMistry ElEctronic structurE and rEactivity
EditEd by
Swapan Kumar Ghosh Pratim Kumar Chattaraj
Boca Raton London New York
CRC Press is an imprint of the Taylor & Francis Group, an informa business
CRC Press Taylor & Francis Group 6000 Broken Sound Parkway NW, Suite 300 Boca Raton, FL 33487-2742 © 2013 by © 2013 by © 2013 by Taylor & Francis Group, LLC CRC Press is an imprint of Taylor & Francis Group, an Informa business No claim to original U.S. Government works Version Date: 20130109 International Standard Book Number-13: 978-1-4665-0531-5 (eBook - PDF) This book contains information obtained from authentic and highly regarded sources. Reasonable efforts have been made to publish reliable data and information, but the author and publisher cannot assume responsibility for the validity of all materials or the consequences of their use. The authors and publishers have attempted to trace the copyright holders of all material reproduced in this publication and apologize to copyright holders if permission to publish in this form has not been obtained. If any copyright material has not been acknowledged please write and let us know so we may rectify in any future reprint. Except as permitted under U.S. Copyright Law, no part of this book may be reprinted, reproduced, transmitted, or utilized in any form by any electronic, mechanical, or other means, now known or hereafter invented, including photocopying, microfilming, and recording, or in any information storage or retrieval system, without written permission from the publishers. For permission to photocopy or use material electronically from this work, pl