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

2003


 

 

 

 

 


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

 


 

Index:

Preface

I. Methods:

  1. Are There Atoms in Molecules? R. Bader

1

  1. Second Quantization of Fermions. M. Piris

29

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

41

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

71

II. Molecules in their environment

  1. Molecular Magnetic Properties. P. Lazzeretti

105

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

137

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

 159

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

 185

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

 219

  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

 285

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

309

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

323

  1. Chemical Reactivity in Interstellar Space. Gaston Berthier

335