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Numerical methods and programming, 2003, Volume 4, Issue 1, Pages 200–206
(Mi vmp716)
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Regularizing algorithms for constructing intermolecular potentials on the basis of experimental data
N. V. Anikeevaa, I. V. Kochikovb, G. M. Kuramshinac, A. G. Yagolaa a Lomonosov Moscow State University, Faculty of Physics
b Lomonosov Moscow State University, Research Computing Center
c Lomonosov Moscow State University, Faculty of Chemistry
Abstract:
An algorithm for constructing intermolecular potentials on the basis of
experimental data on temperature dependence of the second virial coefficient
is proposed. The problem of constructing the intermolecular potential is
solved on the class of convex-concave functions. It is shown that our
approach allows one to restore potentials of intermolecular interaction
accurately enough.
Keywords:
intermolecular potential, second virial coefficient, inverse problems, regularization theory.
Citation:
N. V. Anikeeva, I. V. Kochikov, G. M. Kuramshina, A. G. Yagola, “Regularizing algorithms for constructing intermolecular potentials on the basis of experimental data”, Num. Meth. Prog., 4:1 (2003), 200–206
Linking options:
https://www.mathnet.ru/eng/vmp716 https://www.mathnet.ru/eng/vmp/v4/i1/p200
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| Statistics & downloads: |
| Abstract page: | 223 | | Full-text PDF : | 77 | | References: | 3 |
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