Numerical aspects of the calculation of scaling factors from experimental data

I. V. Kochikov; G. M. Kuramshina; A. V. Stepanova; A. G. Yagola

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Numerical aspects of the calculation of scaling factors from experimental data

I. V. Kochikov ; G. M. Kuramshina ; A. V. Stepanova ; A. G. Yagola

Numerical methods and programming, Tome 5 (2004) no. 1, pp. 281-290.

Voir la notice de l'article provenant de la source Math-Net.Ru

Résumé

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.

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     title = {Numerical aspects of the calculation of scaling factors from experimental data},
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     language = {ru},
     url = {http://geodesic.mathdoc.fr/item/VMP_2004_5_1_a25/}
}

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I. V. Kochikov; G. M. Kuramshina; A. V. Stepanova; A. G. Yagola. Numerical aspects of the calculation of scaling factors from experimental data. Numerical methods and programming, Tome 5 (2004) no. 1, pp. 281-290. http://geodesic.mathdoc.fr/item/VMP_2004_5_1_a25/