Trends in Applied Theoretical Chemistry

Trends in Applied Theoretical Chemistry

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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 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.
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Product details

  • Hardback | 224 pages
  • 171.45 x 230 x 19.05mm | 564.95g
  • Dordrecht, Netherlands, United States
  • English
  • index
  • 0792317459
  • 9780792317456

Table of contents

Part one: atom-surface interactions: chemisorption on metal surfaces - a cluster model approach, U. Wahlgren and P. Siegbahn; elastic scattering of atoms from solid surfaces - the 4HE-CU(11 a)(a = 0,3,5,7) example, S. Miret-Artes et al. Part 2 Chemical reaction mechanisms: prediction of rate constants of polyatomic reactions - permanent challenge to theoretical chemistry, L. Zulicke; an application of theoretical models to understand chemical reactions - the electrophilic substitution in Furan, J.R. Alvarez-Idaboy et al ; SINDO1 study of the photoreaction of tetramethylene sulfide, K. Jug and F. Neuman; theoretical approaches to structural stability and shape stability along reaction paths, G. Arteca. Part 3 Molecular structure and properties: structure of molecules - experiments and theory, V.S. Mastryukov et al; theoretical studies of histamine monocation and some derivatives as H2-receptor antagonists, A. Hernandez-Laguna and Y.G. Smeyers; delocalization mechanism of ferro-magnetic exchange interactions in the complexes of Cu(II) with nitoxyl radicals, R.N. Musin et al; theoretical aspects of electron active polymers, V. Mujica. Part 4 Molecular spectroscopy: theoretical approaches to the vibrational spectra of polyatomic molecules, J.E. Boggs; theoretical approaches to torsional band structures of some non-rigid molecules, T.G. Smeyers and D.C. Moule.
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