ИСТИНА

As example of successful applications of regularizing algorithms to practical problems we consider the inverse problems of vibrational spectroscopy when the parameters of molecular potenrial function are determined on a base of experimentally measured vibrarional (IR and Raman) spectra. This mathematically formalized problem is the ill-posed one and for the overcoming ill-posedness we’ve proposed to use the quantum mechanical data as an additional information and as a stabilizer within the corresponding regularization procedure by searching the Regularized Quantum Mechanical Force Field (RQMFF). New enlarged physical model for the determining the force field parameters within regularizing algorithms are proposed which consider the large amplitude motion and anharmonicity effects. Quantum mechanical data also serve as a priori information on molecular force field model.