Abstract book - Prof. Per Jensen, Ph.D. - Bergische Universität ...

Poster session, D44 91Study of Spectroscopic Properties of Di-Atomic Molecules on the Basis ofHigh Order Operator Perturbation TheoryO. N. Ulenikov 1,2 , E. S. Bekhtereva 1,2 , I. A. Konov 2 ,N. I. Raspopova 2 , and A. G. Litvinovskaya 21 Physical Chemistry Laboratory, ETH-Zürich, CH-8093, Zürich, Switzerland;2 Physics Department, Tomsk State University, 634050, Tomsk, RussiaUlenikov O.N.Bekhtereva E.S.Konov I.A.Raspopova N.I.Litvinovskaya A.G.Many problems of high resolution molecular spectroscopy could be solved considerablyeasier if one would have preliminary quantitative information about spectroscopicparameters of a molecule. Such kind information can be provided for some of spectroscopicparameters (equilibrium rotational parameters, harmonic frequencies, anharmoniccoefficients, ro-vibrational coefficients, centrifugal distortion coefficients, different kinds ofresonance interaction parameters) on the basis of knowledge of the equilibrium structure andintramolecular potential function of a molecule with the using of high orders of operatorperturbation theory.As the first step of such kind analysis, we considered a di-atomic molecule with the using ofMAPLE analytical calculations on the basis of high order operator perturbation theory (up to6 th order). Formulas for different spectroscopic parameters Y ij (coefficients in the formula forijro-vibrational energies, E = ∑ Y ( v + 1/ 2) [ J ( J + 1)]) were derived as functions ofvJijijparameters of intramolecular potential function of di-atomic molecule. In that context, thelimits of applicability of the normal mode model are discussed. Isotopic relations arederived for the obtained Y ij parameters. Results of the study are compared with theexperimental data for different di-atomic molecules.