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., 2003, Volume 4, Issue 1,Pages <nobr>200

Regularizing algorithms for constructing intermolecular potentials on the basis of experimental data

N. V. Anikeeva^a, I. V. Kochikov^b, G. M. Kuramshina^c, A. G. Yagola^a

^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.

UDC: 532.6