Applications of regularizing algorithms in structural chemistry

G. M. Kuramshina, A. G. Yagola

Department of Physical Chemistry Faculty of Chemistry Lomonosov Moscow State University Moscow 119991, Russia Fax: (7)(495)932-8846

Abstract: Regularizing algorithms developed for joint treatment of gas-phase electron diffraction and vibrational spectroscopic data and extended to include systems with large-amplitude oscillatory motion are discussed. The treatment is augmented by the inclusion of microwave rotational constants. The analysis of data from experimental sources is guided by quantum mechanical molecular calculations of molecular geometry and force field. The computed force field matrix can be corrected empirically by using scale factors determined both in Cartesian and internal coordinates.

Keywords: inverse problem, nonlinear ill-posed problem, theory of regularization, vibrational spectra, quantum mechanical regularized molecular force field.

MSC: 49N45, 65F18, 92E10.

Received: 20.06.2017

Language: English