Title of article :
REGULARIZING ALGORITHMS FOR SOLVING NONLINEAR ILL-POSED PROBLEMS OF VIBRATIONAL SPECTROSCOPY
Author/Authors :
Kuramshina, G.M. Department of Physical Chemistry - Faculty of Chemistry - Lomonosov Moscow State University Moscow, Russia , Yagola, A.G. Department of Mathematics - Faculty of Physics - Lomonosov Moscow State University Moscow, Russia
Abstract :
Inverse problems of molecular force field calculation arising as a result of data
processing in vibrational spectroscopy belong to the class of nonlinear ill-posed problems. In
this paper we discuss the main mathematical results obtained within the theory of regular-
ization for solving these problems. Different algorithms on the basis of regularizing methods
were proposed for solving nonlinear ill-posed problems of molecular force field calculations
and implemented in the software package SPECTRUM.
Keywords :
inverse problem , nonlinear ill-posed problem , theory of regularization , vibrational spectra , molecular force field
Journal title :
Eurasian Journal of Mathematical and Computer Applications
