Trends in Applied Theoretical Chemistry

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 their biological activities, co-ordination complexes of Cu(II) with nitroxyl radicals are analyzed and electron active polymers are considered theoretically. Finally, in the 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.