Recent Experimental and Computational Advances in Molecular Spectroscopy

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. Schäfer, 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. Öğetir, N. Kanişkan. 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.