# ON THE POSSIBILITY OF ESTIMATION HARMONIC FREQUENCIES OF MOLECULES (INTRAMOLECULAR FORCE FIELD PARAMETERS) ON THE BASE OF INFORMATION ABOUT ITS PURE ROTATIONAL SPECTRUM

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 dc.creator Ulenikov, O. N. en_US dc.creator Yurtchenko, S. N. en_US dc.creator Tolchenov, R. N. en_US dc.date.accessioned 2006-06-15T15:37:46Z dc.date.available 2006-06-15T15:37:46Z dc.date.issued 1996 en_US dc.identifier 1996-WG-12 en_US dc.identifier.uri http://hdl.handle.net/1811/13752 dc.description $^{a}$O.N. Ulenikov and R. N. Tolehenov, Abstr. XIV Colloq. High Resolution Molecular Spectroscopy, F23, Dijon (France), 1995. en_US dc.description Author Institution: Physics Department, Tomsk State University en_US dc.description.abstract In the process of study near local mode $XY_{2}$ and $XY_{3}$ molecules we $found^{a}$ that all properties of spectroscopic parameters of such type molecules are determined, considerably , by the simplest solutions of equations, which connect ambiguous parameters sin $\gamma_{4}$ with the parameters of intramolecular potential function and masses of molecular nucleus. As the analysis of other solutions of above mentioned equations shown, simple (nondepended on intramolecular force constants) results for sin $\gamma_{1}$ parameters can be obtained in general enough case (with only one limitation $m/M\gg 1$) for $XY_{2}$ and $XY_{3}$ molecules. On this base it is shown that for molecules of such types experimental information on rotational and quartic centrifugal distortion parameters (e.g., determined from microwave spectra) allows one to predict with high enogh accuracy harmonic frequencies and quadratic force constants of intramolecular potential function even without any additional information about fundamental or overtone bands. Calculations for different real molecules are presented, as an illustration. Attempt of expansion of results to more complicated molecular systems is discussed. Part of this work was supported by Russian Foundation on Fundamental Researchs (Pr.N94-02-03081a). en_US dc.format.extent 122002 bytes dc.format.mimetype image/jpeg dc.language.iso English en_US dc.title ON THE POSSIBILITY OF ESTIMATION HARMONIC FREQUENCIES OF MOLECULES (INTRAMOLECULAR FORCE FIELD PARAMETERS) ON THE BASE OF INFORMATION ABOUT ITS PURE ROTATIONAL SPECTRUM en_US dc.type article en_US