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Refined local mode analysis of the stretching vibrational levels of C2D2
Authors:SHENGFU YANG  LAURI HALONEN  ALAIN CAMPARGUE
Affiliation:1. The Laboratory of Physical Chemistry , University of Helsinki , PO Box 55 (A. I. Virtasen aukio 1) FIN-00014, Finland;2. Laboratoire de Spectroétrie Physique (CNRS, UMR C5588) , Université Joseph Fourier de Grenoble , BP 87, 38402, Saint-Martin-d'Hères Cedex, France
Abstract:
Dideuteroacetylene, C2D2, is a remarkable species for which the stretch-bend separability of the vibrational states is such that all the experimentally known stretching levels can be reproduced with an rms of 1.1 cm?1 by using a simple stretching coordinate Hamiltonian model. The only two levels which deviate significantly from the calculations point out the effect of the 1/244 stretch-bend resonance previously identified. The local mode parameters retrieved from the fit of the experimental levels allow for a very satisfactory prediction of the available energy levels of the 12C13CD2 species. A comparison between the local mode and normal mode approaches is presented.
Keywords:
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