Molecular Response Functions for the Polarizable Continuum Model Phy
This brief presents the main aspects of the response functions theory (RFT) for molecular solutes described within the framework of the Polarizable Continuum Model (PCM). PCM is a solvation model for a Quantum Mechanical molecular system in which the solv
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Roberto Cammi
Molecular Response Functions for the Polarizable Continuum Model Physical Basis and Quantum Mechanical Formalism
SpringerBriefs in Molecular Science Electrical and Magnetic Properties of Atoms, Molecules, and Clusters
Series Editor George Maroulis
For further volumes: http://www.springer.com/series/11837
Roberto Cammi
Molecular Response Functions for the Polarizable Continuum Model Physical Basis and Quantum Mechanical Formalism
123
Roberto Cammi Department of Chemistry University of Parma Parma Italy
ISSN 2191-5407 ISBN 978-3-319-00986-5 DOI 10.1007/978-3-319-00987-2
ISSN 2191-5415 (electronic) ISBN 978-3-319-00987-2 (eBook)
Springer Cham Heidelberg New York Dordrecht London Library of Congress Control Number: 2013942662 Ó The Author(s) 2013 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. Exempted from this legal reservation are brief excerpts in connection with reviews or scholarly analysis or material supplied specifically for the purpose of being entered and executed on a computer system, for exclusive use by the purchaser of the work. Duplication of this publication or parts thereof is permitted only under the provisions of the Copyright Law of the Publisher’s location, in its current version, and permission for use must always be obtained from Springer. Permissions for use may be obtained through RightsLink at the Copyright Clearance Center. Violations are liable to prosecution under the respective Copyright Law. 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. While the advice and information in this book are believed to be true and accurate at the date of publication, neither the authors nor the editors nor the publisher can accept any legal responsibility for any errors or omissions that may be made. The publisher makes no warranty, express or implied, with respect to the material contained herein. Printed on acid-free paper Springer is part of Springer Science+Business Media (www.springer.com)
To Giovanna, Davide, and Paolo
Preface
Molecular response functions (MRF) are basic properties which characterize a molecular system in terms of the changes in its Quantum Mechanical (QM) observables when it is perturbed by some agent [1–5].1 The MRF may be defined with respect to very general perturbations, which may be both physical fields and other material systems, and their use pervades many aspects of the QuantumChemical interpretation of che
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