ИСТИНА

There are two main sources for the molecular force field determination. The first way is a solving the inverse problem using an experimental data on vibrational spectra, electron diffraction, microwave measurement. etc. Arizing vibrational or generalized structural problems belong to the class of nonlinear ill-posed problems [1]. Other way is to determine the molecular force field by means of quantum mechanical calculations. We have proposed to join these two approaches in the unique statement based on joint treatment of experimental and quantum mechanical data. On this base the concept of regularized quantum mechanical force field (RQMFF) arose, and new formulations of inverse problems have been proposed and stable numerical methods for the solving corresponding inverse problems have been developed.