Inverse Problems of Vibrational Spectroscopy

Physical model of molecular vibrations; full statement of the vibrational problem; consideration of the mathematical model for molecular vibration analysis - direct and inverse problems; vibrational problems in internal coordinates - use of the redundant coordinate system; vibrational problems in symmetry coordinates; ill-posed problems and the regularization method - regularizing algorithms for constructing force fields of poly-atomic molecules on the base of experimental data; numerical methods; analysis of band intensities in vibrational spectra of poly-atomic molecules; numerical implementation of algorithms for solving problems of vibrational spectroscopy; examples of molecular force field calculations on the basis of experimental data; joint treatment of ab initio and experimental data in molecular force field calculations with Tikhonov's method of regularization. Appendix: systems of units used in vibrational spectroscopy.