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.

New computational technologies

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Published

2004-10-14

Issue

Vol. 5 (2004): Issue 1.

Section

Section 1. Numerical methods and applications

Author Biographies

I.V. Kochikov

Lomonosov Moscow State University,
Research Computing Center

G.M. Kuramshina

Lomonosov Moscow State University,
Department of Chemistry

A.G. Yagola

Lomonosov Moscow State University,
Faculty of Physics

A.V. Stepanova

Lomonosov Moscow State University,
Department of Chemistry

References

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