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: http://num-meth.srcc.msu.ru/english/zhurnal/tom_2004/v5r126.html
Дата изменения: Thu Oct 14 12:29:38 2004 Дата индексирования: Mon Oct 1 22:39:02 2012 Кодировка: |
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"Numerical aspects of the calculation of scaling factors from experimental data" Kochikov I.V., Kuramshina G.M., Stepanova A.V., Yagola A.G. |
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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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Kochikov I.V. - Research Computing Center, Moscow State University, 119992, Moscow, Russian Federation;
e-mail: kochikov@tm-net.ru ; Kuramshina G.M., Stepanova A.V. - Depatment of Physical Chemistry, Chemical Faculty, Moscow State University, 119992, Moscow, Russian Federation; e-mail: kuramshi@phys.chem.msu.ru ; Yagola A.G. - Depatment of Mathematics, Physical Faculty, Moscow State University, 119992, Moscow, Russian Federation; e-mail: yagola@inverse.phys.msu.ru |