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

128 Poster session, H15On the “Expanded Local Mode” Approach Applied to the MethaneMolecule: CH 3 D/CHD 3 Isotopic SpeciesAnna L. Fomchenko 1,2 , Oleg N. Ulenikov 3 , Elena S. Bekhtereva 3 , Claude Leroy 2Fomchenko A.L.Ulenikov O.N.Bekhtereva E.S.Leroy C.1 Tomsk State University, Physics Department, 634050, Tomsk, Russia,fomchenko@phys.tsu.ru; 2 Laboratoire Interdisciplinaire Carnot de Bourgogne UMRCNRS 6303, Université de Bourgogne, B.P. 47870, 21078 Dijon Cedex, France,claude.leroy@u-bourgogne.fr; 3 Physical Chemistry Laboratory, ETH-Zürich, CH-8093,Zürich, Switzerland, ulenikov@mail.ruEarlier derived 1,2 for the XY 2 (C 2v ) and XY 3 (C 3v ) molecules "expanded local modemodel" is applied to the methane-type, XH 4 , molecule. On the basis of speciallyobtained value of the ambiguity parameter, sinγ, simple values of all transformationcoefficients, l Nαλ , are obtained for the CH 4 molecule. It gives us possibility, on the onehand,• to derive simple relations between different spectroscopic parameters (harmonicfrequencies, anharmonic parameters and vibrational tetrahedral coefficients,rotational-vibrational and rotational tetrahedral coefficients) of the CH 4 molecule,and, on the other hand,• on the basis of the general isotopic substitution theory 3 to obtain very simple valuesof transformation l’ Nαλ coefficients for the CH 3 D/CHD 3 species of the methanemolecule. On that basis, numerous isotopic relations between different spectroscopicparameters of the mother, CH 4 , and deuterated, CH 3 D/CHD 3 , species are derived.Comparison of the derived relations with the experimental values of spectroscopicparameters shows more than satisfactory correlation between the results.References[1] O. N. Ulenikov, R. N. Tolchenov, and Zhu Qing-Shi, Spectrochim. Acta A 52,1829 – 1841, 1996[2] O. N. Ulenikov, R. N. Tolchenov, and Zhu Qing-Shi, Spectrochim. Acta A 53,845 – 853, 1997[3] A. D. Bykov, Yu. S. Makushkin, and O. N. Ulenikov, J. Molec. Spectrosc. 85,462 – 479, 1981