6533b7dbfe1ef96bd126fcef

RESEARCH PRODUCT

Symmetrized rovibrational local states for triply degenerate modes of spherical molecules: application to intensity calculations in the nu3 ladder

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International audience; XY6 octahedral molecules, like SF6, WF6 and UF6, reveal a localized behaviour in the excited states of their stretching mode nu3. This character may be described through the G U (3) K3 O_h group chain (Boujut, V., Michelot, F., and Leroy, C., 1998, Molec. Phys., 93, 879). In this paper, we extend our previous theoretical developments by: the construction of a symmetrized local rovibrational basis, denoted |n;J_eta|K|Gamma mu>, well adapted to the study of the(n 00) states of the nu3 ladder the introduction of an approximate infrared intensity model for the transitions (000) (n 00) with n odd. We believe that the simplicity of the analytic expressions obtained in each case should facilitate future rovibrational analyses of molecules exhibiting such a localized behaviour, especially when the density of states becomes important (high n and J values). As an illustration, results of simulations, made on the 238UF6 molecule, are presented and discussed.