|
Numerical methods and programming, 2004, Volume 5, Issue 1, Pages 281–290
(Mi vmp687)
|
|
|
|
This article is cited in 1 scientific paper (total in 1 paper)
Numerical aspects of the calculation of scaling factors from experimental data
I. V. Kochikova, G. M. Kuramshinab, A. V. Stepanovab, A. G. Yagolac a Lomonosov Moscow State University, Research Computing Center
b Lomonosov Moscow State University, Faculty of Chemistry
c Lomonosov Moscow State University, Faculty of Physics
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.
Keywords:
scaling factors, molecular force field, inverse scaling problem, inverse problems.
Citation:
I. V. Kochikov, G. M. Kuramshina, A. V. Stepanova, A. G. Yagola, “Numerical aspects of the calculation of scaling factors from experimental data”, Num. Meth. Prog., 5:1 (2004), 281–290
Linking options:
https://www.mathnet.ru/eng/vmp687 https://www.mathnet.ru/eng/vmp/v5/i1/p281
|
Statistics & downloads: |
Abstract page: | 157 | Full-text PDF : | 41 |
|