This article is cited in 1 paper

Numerical aspects of the calculation of scaling factors from experimental data

I. V. Kochikov^a, G. M. Kuramshina^b, A. V. Stepanova^b, A. G. Yagola<sup>c

a</sup> Lomonosov Moscow State University, Research Computing Center
^b Lomonosov Moscow State University, Faculty of Chemistry
^c Lomonosov Moscow State University, Faculty of Physics

Abstract: New algorithms for finding molecular force field parameters expressed in terms of scaling factors are developed. A new formulation of the inverse vibrational problem (the so-called inverse scaling problem) is given and stable numerical methods are proposed. Examples include calculations of scaling factors for the molecules of methylsilane and perfluoroethane within different models.

Keywords: scaling factors, molecular force field, inverse scaling problem, inverse problems.

UDC: 532.6