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This book is a comprehensive collection of papers presented at the International Symposium on Applied Theoretical Chemistry, held in Havana, Cuba, in 1990. The text consists of updated and refereed versions of the main lectures delivered at the conference. Subjects include modern applications of theoretical chemistry in surface sciences, reactivity, molecular structures and properties, and inverse spectroscopy.
The papers have been grouped into four sections. Section one: Chemisorption of Metal Surfaces Using a Cluster Model Approach, and Elastic Scattering of Atoms from Surfaces. Section two: Rate Constants in Polyatomic Reactions, Electrophilic Substitution in Furans, Photoreactions of Tetramethylene Sulfide, and Structural and Shape Stability along the Reaction Paths. In section three molecular structures obtained theoretically are compared with experiment, structures of substituted histamines are correlated with their biological activities, coordination complexes of Cu(II) with nitroxyl radicals are analyzed, and electron active polymers are considered theoretically. Finally, in a fourth section the vibrational spectra of small polyatomic molecules, and the torsional band structures of the electronic and vibrational spectra of some non-rigid molecules are determined and compared successfully with experimental results.
Inhaltsverzeichnis
I: Atom-Surface Interactions. 1. Chemisorption on Metal Surfaces. A Cluster Model Approach; U. Wahlgren, P. Siegbahn. 2. Elastic Scattering of Atoms from Solid Surfaces. The 4He-Cu(11alpha) (alpha = 0,3,5,7) Example; S. Miret-Artes, M. Hernández, J. Campos-Martinez, P. Villarreal, G. Delgado-Barrio. II: Chemical Reaction Mechanisms. 1. Prediction of Rate Constants of Polyatomic Reactions: Permanent Challenge to Theoretical Chemistry; L. Zülicke. 2. An Application of Theoretical Models to Understand Chemical Reactions: The Electrophilic Substitution in Furan; J.R. Alvarez-Idaboy, L.A. Montero, R. Martinez. 3. SIND01 Study of the Photoreaction of Tetramethylene Sulfide; K. Jug, F. Neuman. 4. Theoretical Approaches to Structural Stability and Shape Stability along Reaction Paths; G. Arteca. III: Molecular Structure and Properties. 1. Structure of Molecules: Experiments and Theory; V.S. Mastryukov, L.A. Montero, J.R. Alvarez-Idaboy. 2. Theoretical Study of Histamine Monocation and Some Derivatives as H2-Receptor Agonists; A. Hernández-Laguna, Y.G. Smeyers. 3. Delocalization Mechanism of Ferromagnetic Exchange Interactions in the Complexes of Cu(II) with Nitroxyl Radicals; R.N. Musin, P.V. Schastnev, S.A. Malinovskaya. 4. Theoretical Aspects of Electron Active Polymers; V. Mujica. IV: Molecular Spectroscopy. 1. Theoretical Approaches to the Vibrational Spectra of Polyatomic Molecules; J.E. Boggs. 2. Theoretical Approach to Torsional Band Structures of Some Non-Rigid Molecules; Y.G. Smeyers, D.C. Moule. Index.
