Trends in Applied Theoretical Chemistry

The present volume gathers a series of selected and updated contributions presented at the International Symposium on Applied Theoretical Chemistry held in Havana, Cuba, July 2-6, 1990. This Symposium was intended to illustrate current applications of Theoretical Chemistry in different fields of Physical Chemistry. Theoretical Chemistry has become a powerful tool of investigation in all areas of Chemistry, Biochemistry, and Physical Chemistry. The plenary lectures given in the Symposium were classified into four topics: Atom-Surface Interactions, Chemical Reaction Mechanisms, Molecular Structure and Properties, and Molecular Spectroscopy. We retain the same division in this volume. Over 60 scientists from Cuba, Finland, France, Germany, Great-Britain, Hungary, Italy, Spain, Sweden, USA, USSR, and Venezuela participated in the Conference. Twenty plenary lectures were given by distinguished members of the international scientific community. Furthermore, a large number of posters were presented by younger experts in various fields of Theoretical Chemistry. This International Symposium was organized by the Faculty of Chemistry of the University of Havana and the Cuban Chemical Society. It was an opportunity to bring together in Havana several outstanding scientists from various countries of the world. Havana is worldwide renown for its wonderful climate, the hospitality of its inhabitants, and the proximity of beautiful touring resorts.

I: Atom-Surface Interactions.- Chemisorption on Metal Surfaces. A Cluster Model Approach.- Elastic Scattering of Atoms from Solid Surfaces. The 4He-Cu(11?) (? = 0,3,5,7) Example.- II: Chemical Reaction Mechanisms.- Large Prediction of Rate Constants of Polyatomic Reactions: Permanent Challenge to Theoretical Chemists.- An Application of Theoretical Models to Understand Chemical Reactions: The Electrophilic Substitution in Furan.- SINDO1 Study of the Photoreaction of Tetramethylene Sulfide.- Theoretical Approaches to Structural Stability and Shape Stability Along Reaction Paths.- III: Molecular Structure and Properties.- Structure of Molecules: Experiments and Theory.- A Theoretical Study of Histamine Monocation and Some Derivatives as H2-Receptor Agonists.- Delocalization Mechanism of Ferromagnetic Exchange Interactions in the Complexes of Cu(II) with Nitroxyl Radicals.- Theoretical Aspects of Electroactive Polymers.- IV: Molecular Spectroscopy.- Theoretical Approaches to the Vibrational Spectra of Polyatomic Molecules.- Theoretical Approach to Torsional Band Structures of Some Non-Rigid Molecules.