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Both molecular spectroscopy and computational chemistry have witnessed rapid significant progresses in recent years. On the one hand, it is nowadays possible to compute, to quite a reasonable degree of accuracy, almost all fundamental spectroscopic properties for small molecular systems. The theoretical approach is now properly considered to be of fundamental importance in attaining a high degree of understanding of spectroscopic information. Moreover, it may be also a great help in designing and planning experiments. On the other hand, new and very powerful experimental techniques have been developed.
This book combines an advanced teaching standpoint with an emphasis on the interplay between theoretical and experimental molecular spectroscopy. It covers a wide range of topics (such as molecular dynamics and reactivity, conformational analysis, hydrogen bonding and solvent effects, spectroscopy of excited states, complex spectra interpretation and simulation, software development and biochemical applications of molecular spectroscopy) and considers a large variety of molecular spectroscopic techniques, either from an experimental or from a theoretical perspective.
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This book combines an advanced teaching standpoint with an emphasis on the interplay between theoretical and experimental molecular spectroscopy. It covers a wide range of topics (such as molecular dynamics and reactivity, conformational analysis, hydrogen bonding and solvent effects, spectroscopy of excited states, complex spectra interpretation and simulation, software development and biochemical applications of molecular spectroscopy) and considers a large variety of molecular spectroscopic techniques either from an experimental or from a theoretical perspective.
List of contents
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.
Summary
Proceedings of the NATO Advanced Study Institute on `Molecular Spectroscopy: Recent Experimental and Computational Advances', Ponta Delgada, Sao Miguel, (Acores), Portugal, August 30-September 11, 1992
