| Popis: |
We present the results of a theoretical investigation of the TiC molecule, detected recently in experiments. Using state averaged multiconfiguration SCF (MCSCF) followed by multireference configuration-interaction (MRCI) methods, we have calculated relative energies and spectroscopic constants for 14 electronic states of the 1,3Σ+, 1,3Π, and 1,3Δ symmetries and analyzed their chemical bonding. Our results are in excellent agreement with the recent experimental findings. Ti and C atoms are held together by 2 1 2 bonds – a double-π and a half-σ, in all the states other than the two 3Πi states and their singlet analogues. Chemical bonding in the latter is attributed to one π and some σ interactions. There was no instance of sp hybridization of C in the bonding of the excited states. The 4s-4p occupation plays a significant role in the dipole moment and bonding of the electronic states. |
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