Recent Experimental and Computational Advances in Molecular Spectroscopy

Content.- Protonation of simple unsaturated organic compounds in their electronic ground and low lying excited states.- Application of the CI-singles method in predicting the energy, propertie and reactivity of molecules in their excited states.- Molecular sructure from rotational and vibrational transitions in electronic spectra.- From qualitative to quantitative analyses of circular dichroism spectra using the convex constraint algorithm.- Potential energy surfaces and vibrational anharmonicity.- Development of an ab initio based database of vibrational force fields for organic molecules.- Computer-aided methods for the resolution enhancement of spectral data with special emphasis on infrared spectra.- Raman spectroscopy: a survey on selected topics.- ?,ß-unsaturated carboxylic esters and their hydrogen bond complexes with substituted phenols: vibrational spectra-structure correlations.- Solvent effect on vibrational frequencies of substituted acetaldehydes.- Experimental and ab initio quantum mechanical studies of the vibrational spectra of isolated pyrimidine bases.- Pressure-tuning vibrational spectroscopy: applications from basic molecular spectroscopy to human cancer research.- Vibrational spectroscopy of polyconjugated materials with electrical and non linear optical properties.- Surface molecular spectroscopy.- Neutron molecular spectroscopy.- Recent advances in gas electron diffraction and structural studies by join quantum mechanical and experimental procedures.- Principles of multidimensional high-resolution NMR.- NMR structural techniques in biochemical and bioinorganic systems: paramagnetic shift and relaxation probes.- The physics of an atom in a molecule.- Frontier orbital theory and chemical reactivity: the utility of spectroscopy and molecularorbital calculations.- Semiempirical molecular orbital theory: facts, myths and legends.- The consistent force field: development of potential energy functions for conformational analysis.- Experimental and computational projects on molecular spectroscopy.- Short contributions: titles and authors.- Author index.