SENSITIVITY OF QUASI-EQUILIBRIUM SEMIRIGID MODELS TO ISOTOPIC SUBSTITUTION
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Date
1983
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Ohio State University
Abstract
As shown by the $author^{1}$ the maximum separation between a large-amplitude internal motion and a mall-amplitude vibrations can be reached by the use of so-called quasi-equilibrium semirigid model a uniquely determined by the gradient of the adiabatic potential. In contrast with semirigid bender models suggested by Bunker and $Landsberg^{2}$ quasi-equilibrium model depend on nuclear masses; and as a result asymmetric isotopic substitution breaks their point symmetry. The role of such symmetry breaking is analyzed for deuteron-derivatives of water and ammonia molecules. Vibrations energy levels calculated for different cuts of the 3-dimenaional potential function are compared with the accurate calculations carried out by Carney at $al^{3}$ for various isotopes of water. $^{1}$G.A. Natanson, Molec. Phys., 46, 481, 1982. $^{2}$P. R. Bunker, B. M. Landsberg, J. Molec, Spectrosc., 67, 374 1977. $^{3}$G.D. Carney, L.A. Curtiss, and S.R. Langhoff, Appl. Spectrosc. 30, 453, 1976.
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Author Institution: Department of Chemistry, The University of Chicago