Proceedings of conferences

Inverse vibrational problem

G. M. Kuramshina

M. V. Lomonosov Moscow State University, Department of Chemistry

Abstract: Inverse vibrational problem is to find the molecular force field parameters on a base of experimental data (IR and Raman spectra, electron diffraction, etc.). It can be formulated as nonlinear ill-posed problem problem in the finite-dimensional spaces. New regularized numerical methods for solving inverse vibrational problem within the variety of physical models in different sets of generalized coordinates including Cartesian ones have been developed. Software package SPECTRUM have been created and applied for data processing and investigation of different molecules, the regularized force constants of nitrogen-containing molecules have been using for organizing a database on molecular parameters.

Keywords: inverse problems, ill-posed problems, regularization, inverse vibrational problem, force constants, Cartesian coordinates, database, nitrogen-containing compounds.

UDC: 519.68

MSC: 65J20