Introduction to  Advanced Topics of Computational Chemistry







Edited by


Luis A. Montero, Lourdes A. Díaz

Facultad de Química, Universidad de La Habana, Havana 10400, Cuba


Richard Bader

 McMaster University, Hamilton, Ontario L8S 4MI, Canada














Editorial de la Universidad de La Habana

La Habana







Editing: December, 2000

Publishing: December 2003

Editor: Facultad de Química, Universidad de La Habana, La Habana 10400, Cuba

Distribution: free electronic publication on the web.

ISBN: 959-16-0233-2

All rights reserved



© 2003 by Luis Alberto Montero Cabrera, Lourdes Alicia Díaz Fernández and Richard Bader

No part of the material protected by this copyright notice may be reproduced or utilized in any form or by any means, electronic or mechanical, including photocopying, recording or by any information storage and retrieval system for commercial or trading purposes without written permission of the authors.


Hecho en Cuba





I. Methods:

  1. Are There Atoms in Molecules? R. Bader


  1. Second Quantization of Fermions. M. Piris


  1. Basis Sets for Computational Chemistry. J.M. García de la Vega and B. Miguel


  1. Coupled Cluster Approach for Molecular Electronic Structure: An Elementary Introduction. J. Noga


II. Molecules in their environment

  1. Molecular Magnetic Properties. P. Lazzeretti


  1. Ab Initio Theoretical Methods for Studying Intermolecular Forces. G. Alagona and C. Ghio


  1. Ab Initio Evaluation of the Strength of Hydrogen Bonding and Stacking Interactions. G. Alagona and C. Ghio


  1. Sytems in Solution. B. Mennucci, M. Cossi, J. Tomasi


III. Applications

  1. Permutational Symmetry and Role of Nuclear Spin in Vibrational Spectra. The Alkali Metal Trimers. A.J.C. Varandas and Z.R. Xu


  1. Stabilization Calculations for Highly Excited Vibrational Levels of the HeBr 2 van der Waals Cluster. Tomás González-Lezana, Marta I. Hernández, Gerardo Delgado-Barrio and Pablo Villarreal


  1. Computational Model for the Electronic Excitation and Deactivation of Glyoxal. Luis A. Montero, Agustín Lage-Castellanos, Ana L. Montero and Jürgen Fabian


  1. Interstellar Molecules. A. Palma and L. Sandoval


  1. Chemical Reactivity in Interstellar Space. Gaston Berthier