Predicted IR spectra of Ti8C12 and Ti8 C12+

Sergey A. Varganov, Timothy J. Dudley, Mark S. Gordon

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The IR spectra of neutral Ti8C12 metallocarbohedryne (Met-Car) and its cation are predicted based on the complete active space self-consistent field (CASSCF) method. The blue shift predicted for the C-C stretching frequency in Ti8 C12+ with respect to neutral Ti8C12 is in agreement with experimental results. The triply degenerate C-C stretching mode splits into doubly and singly degenerate modes as a result of the Ti8C12 Jahn-Teller distortion from Td to D2d symmetry. The splitting is small for the neutral cluster, but it is significant for the cation.

Original languageEnglish (US)
Pages (from-to)49-51
Number of pages3
JournalChemical Physics Letters
Issue number1-3
StatePublished - Sep 29 2006
Externally publishedYes

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