Numerical aspects of the calculation of scaling factors from experimental data

Authors

Keywords:

обратная колебательная задача, некорректные задачи, масштабирующие множители, регуляризация, метилсилан, математическое моделирование, численные методы

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.

Author Biographies

I.V. Kochikov

G.M. Kuramshina

A.G. Yagola

A.V. Stepanova

References

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Published

14-10-2004

How to Cite

Кочиков И., Курамшина Г., Ягола А., Степанова А. Numerical Aspects of the Calculation of Scaling Factors from Experimental Data // Numerical Methods and Programming (Vychislitel’nye Metody i Programmirovanie). 2004. 5. 281-290

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Section

Section 1. Numerical methods and applications

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