Structure of binary titaniumcarbon ions: A theoretical study of TiC2+ and Ti2C4+

A theoretical study of the binary titaniumcarbon cations TiC2+ and Ti2C4+ has been carried out. The TiC2+ global minimum is a T-shaped C2v-symmetric structure corresponding to a 2A2 electronic state, whereas the lowest-lying linear isomer lies about 20 kcal/mol higher in energy. In the case of Ti2C4+ the ground state corresponds to the 4Bu state of an isomer where two TiC2 cyclic units are bonded through two TiC sides. Predictions for different molecular properties and for the IR spectra are provided.