Frontiers in Quantum Methods and Applications in Chemistry and Physics

This edited, multi-author volume contains 14 selected, peer–reviewed contributions based on the presentations given at the 18th International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP XVIII), held at Casa da Cultura de Para

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M.A.C. Nascimento Jean Maruani Erkki J. Brändas Gerardo Delgado-Barrio Editors

Frontiers in Quantum Methods and Applications in Chemistry and Physics Selected Proceedings of QSCP-XVIII (Paraty, Brazil, December, 2013)

Frontiers in Quantum Methods and Applications in Chemistry and Physics

Progress in Theoretical Chemistry and Physics VOLUME 29 Honorary Editors Sir Harold W. Kroto (Florida State University, Tallahassee, FL, USA) Prof. Yves Chauvin (Institut Français du Pétrole, Tours, France) Editors-in-Chief J. Maruani (formerly Laboratoire de Chimie Physique, Paris, France) S. Wilson (formerly Rutherford Appleton Laboratory, Oxford, UK) Editorial Board E. Brändas (University of Uppsala, Uppsala, Sweden) L. Cederbaum (Physikalisch-Chemisches Institut, Heidelberg, Germany) G. Delgado-Barrio (Instituto de Matemáticas y Física Fundamental, Madrid, Spain) E.K.U. Gross (Freie Universität, Berlin, Germany) K. Hirao (University of Tokyo, Tokyo, Japan) E. Kryachko (Bogolyubov Institute for Theoretical Physics, Kiev, Ukraine) R. Lefebvre (Université Pierre-et-Marie-Curie, Paris, France) R. Levine (Hebrew University of Jerusalem, Jerusalem, Israel) K. Lindenberg (University of California at San Diego, San Diego, CA, USA) A. Lund (University of Linköping, Linköping, Sweden) R. McWeeny (Università di Pisa, Pisa, Italy) M.A.C. Nascimento (Instituto de Química, Rio de Janeiro, Brazil) P. Piecuch (Michigan State University, East Lansing, MI, USA) M. Quack (ETH Zürich, Zürich, Switzerland) S.D. Schwartz (Yeshiva University, Bronx, NY, USA) A. Wang (University of British Columbia, Vancouver, BC, Canada) Former Editors and Editorial Board Members I. Prigogine (†) J. Rychlewski (†) Y.G. Smeyers (†) R. Daudel (†) M. Mateev (†) W.N. Lipscomb (†) H. Ågren (*) V. Aquilanti (*) D. Avnir (*) J. Cioslowski (*)

W.F. van Gunsteren (*) H. Hubač (*) M.P. Levy (*) G.L. Malli (*) P.G. Mezey (*) N. Rahman (*) S. Suhai (*) O. Tapia (*) P.R. Taylor (*) R.G. Woolley (*)

†: deceased; *: end of term More information about this series at http://www.springer.com/series/6464

M.A.C. Nascimento Jean Maruani Erkki J. Brändas Gerardo Delgado-Barrio •



Editors

Frontiers in Quantum Methods and Applications in Chemistry and Physics Selected Proceedings of QSCP-XVIII (Paraty, Brazil, December, 2013)

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Editors M.A.C. Nascimento Department of Physical Chemistry Federal University of Rio de Janeiro Rio de Janeiro Brazil Jean Maruani Laboratoire de Chimie Physique CNRS & UPMC Paris France

Erkki J. Brändas Department of Quantum Chemistry Uppsala University Uppsala Sweden Gerardo Delgado-Barrio Instituto de Fisica Fundamental, CSIC Madrid Spain

ISSN 1567-7354 ISSN 2215-0129 (electronic) Progress in Theoretical Chemistry and Physics ISBN 978-3-319-14396-5 ISBN 978-3-319-14397-2 (eBook) DOI 10.1007/978-3-319-14397-2 Library of Congress Control Number: 2015931807 Springer Cham Heidelberg New York Dordrecht London © Springer International Publishing Switzerland 2015 This work is subject to copyright. All rights are reserved by the Publisher, whether the w