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dc.creatorPanchenko, Yurii N.en_US
dc.date.accessioned2006-06-15T19:54:17Z
dc.date.available2006-06-15T19:54:17Z
dc.date.issued2000en_US
dc.identifier2000-FB-07en_US
dc.identifier.urihttp://hdl.handle.net/1811/19626
dc.description$^{a}$A.G. Yagola, I.V. Kochikov, G.M. Kuramshina and Yu. A. Pentin. ``Inverse Problems of Vibrational Spectroscopy"". VSP, Utrecht. The Netherlands, 1999, Chapter 11, p. 259. $^{b}$Yu, N. Panchenko, J. Mol. Street. 410-411. 327 (1997).en_US
dc.descriptionAuthor Institution: Laboratory of Molecular Spectroscopy, Division of Physical Chemistry, Department of Chemistry, M.V. Lomonosov Moscow State Universityen_US
dc.description.abstractA comparative analysis of various methods of empirical scaling of the quantum mechanical harmonic molecular force fields has been performed. The Pulay method of scaling is stressed to be applicable most successfully in the case where the quantum mechanical force field is determined close to the Hartree-Fock limit. This makes it possible to carry out correction of this force field with maximal retention of the peculiarities inherent in the the molecule under investigation. The solution of the inverse vibrational problem using quantum mechanical force field as a starting one may be considered to be the limiting case of scaling with maximum number of scale factors. Such approach corresponds to the traditional philosophy that searching force field should be closest to the starting $one^{a}$. On the contrary, the main physical criterion used in the Pulay scaling procedure is closeness of the vibrational modes determined from the scaled force field to the vibrational modes obtained from the starting quantum mechanical force $field^{b}$.en_US
dc.format.extent121814 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleMETHODS OF SCALING QUANTUM MECHANICAL MOLECULAR FORCE FIELDSen_US
dc.typearticleen_US


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