Inverse Problems of Vibrational Spectroscopy

Abstract

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.