Numerical aspects of the calculation of scaling factors from experimental data

Authors

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

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.


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Published

2004-10-14

Issue

Section

Section 1. Numerical methods and applications

Author Biographies

I.V. Kochikov

G.M. Kuramshina

A.G. Yagola

A.V. Stepanova


References

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