Structure of binary titaniumcarbon ions: A theoretical study of and

A theoretical study of the binary titaniumcarbon cations TiC 2 + and Ti 2 C 4 + has been carried out. The TiC 2 + 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 Ti 2 C 4 + 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.