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A classification of 200 isomerizations among 51 isotopomers of C8 (D2d) |
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| Authors: | Z Slanina F Uhlík L Adamowicz |
| Institution: | (1) Department of Chemistry, University of Arizona, 85721 Tucson, AZ, (USA);(2) Present address: The J. Heyrovský Institute of Physical Chemistry and Electrochemistry, Czechoslovak Academy of Sciences, Dolej kova 3, CS-18223 Prague 8-Kobylisy, Czech and Slovak Federal Republic;(3) Present address: Faculty of Science, Charles University, Prague 2, Czech and Slovak Federal Republic |
| 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. |
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