Numerical aspects of the calculation of scaling factors from experimental data



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


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


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How to Cite

Кочиков И.В., Курамшина Г.М., Ягола А.Г., Степанова А.В. Numerical Aspects of the Calculation of Scaling Factors from Experimental Data // Numerical methods and programming. 2004. 5. 281-290



Section 1. Numerical methods and applications

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