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  • 1 University of Arizona Department of Chemistry 85721 Tucson AZ (USA)
  • 2 Czechoslovak Academy of Sciences The J. Heyrovský Institute of Physical Chemistry and Electrochemistry Dolejškova 3 CS-18223 Prague 8-Kobylisy Czech and Slovak Federal Republic
  • 3 Charles University Faculty of Science Prague 2 Czech and Slovak Federal Republic
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Abstract  

The set of all 51 possible12C/13C isotopomers of a C8 cluster of D2d symmetry has been studied by means of the harmonic vibration analysis based on the force field resulting from the second order Møller-Plesset (MP2) perturbation treatment with the 6-31G* basis set. The isotopomers can undergo 200 isomerizations which can be classified into 5 distinct groups using the properties of sums of the squares of harmonic vibrational frequencies.