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Num. Meth. Prog., 2004, Volume 5, Issue 1, Pages 281–290 (Mi vmp687)  

This article is cited in 1 scientific paper (total in 1 paper)

Numerical aspects of the calculation of scaling factors from experimental data

I. V. Kochikova, G. M. Kuramshinab, A. V. Stepanovab, A. G. Yagolac

a 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.

Full text: PDF file (182 kB)
UDC: 532.6

Citation: I. V. Kochikov, G. M. Kuramshina, A. V. Stepanova, A. G. Yagola, “Numerical aspects of the calculation of scaling factors from experimental data”, Num. Meth. Prog., 5:1 (2004), 281–290

Citation in format AMSBIB
\Bibitem{KocKurSte04}
\by I.~V.~Kochikov, G.~M.~Kuramshina, A.~V.~Stepanova, A.~G.~Yagola
\paper Numerical aspects of the calculation of scaling factors from experimental data
\jour Num. Meth. Prog.
\yr 2004
\vol 5
\issue 1
\pages 281--290
\mathnet{http://mi.mathnet.ru/vmp687}


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    This publication is cited in the following articles:
    1. G. M. Kuramshina, “Obratnye zadachi kolebatelnoi spektroskopii”, Sib. elektron. matem. izv., 7 (2010), 322–342  mathnet
  • Numerical methods and programming
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