Recent Experimental and Computational Advances in Molecular Spectroscopy

Abstract

Preface. Protonation of simple unsaturated organic compounds in their electronic ground and low lying excited states I.G. Czismadia. Application of the CI-singles method in predicting the energy, properties, and reactivity of molecules in their excited states J.B. Foresman, H.B. Schlegel. Molecular structure from rotational and vibrational transitions in electronic spectra J.M. Hollas. From qualitative to quantitative analyses of circular dichroism spectra using the convex constraint algorithm A. Perczel. Potential energy surfaces and vibrational anharmonicity I.M. Mills. Development of an ab initio based database of vibrational force fields for organic molecules P.Pulay, X. Zhou, G. Fogarasi. Computer-aided methods for the resolution enhancement of spectral data with special emphasis on infrared spectra H.H. Mantsch, D.J. Moffatt. Raman spectroscopy: a survey on selected topics J.J.C. Teixeira-Dias. alpha,beta-unsaturated caroxylic esters and their hydrogen bond complexes with substituted phenols: vibrational spectra-structure correlations J.J.C. Teixeira-Dias, R. Fausto. Solvent effect on vibrational frequencies of substituted acetaldehydes T. Varnali, V. Aviyente, B. Terryn, M.F. Ruiz-Lopez. Experimental ab initio quantum mechanical studies of the vibrational spectra of isolated pyrimidine bases W.B. Person, K. Szczepaniak, M. Szczesniak, J.E. Del Bene. Pressure-tuning vibrational spectroscopy: applications from basic molecular spectroscopy to human cancer research P.T.T. Wong. Vibrational spectroscopy of polyconjugated materials with electrical and nonlinear optical properties G. Zerbi. Surface molecular spectroscopy A.M. Bradshaw. Neutron molecular spectroscopy J. Tomkinson. Recent advances in gas electron diffraction and structural studies by joint quantum mechanical and experimental procedures L. Schafer, J.D. Ewbank. Principles of multidimensional high-resolution NMR D.L. Turner. NMR structural techniques in biochemical and bioinorganic systems: paramagnetic shift and relaxation probes C.F.G.C. Geraldes. The physics of an atom in a molecule R.F.W. Bader. Frontier orbital theory and chemical reactivity: the utility of spectroscopy and molecular orbital claculations C. Ogetir, N. Kaniskan. Semiempirical molecular orbital theory: facts, myths and legends T. Clark. The consistent force field: development of potential energy functions for conformational analysis Kj. Rasmussen, S.B. Engelsen, J. Fabricius, B. Rasmussen. Experimental and computational projects on molecular spectroscopy S. Engelsen, J. Fabricius, M. Peterson, P.J.A. Ribeiro-Claro, B.J. Whitaker. Author Index. Subject Index.