An ab initio study of TiC with the diffusion quantum Monte Carlo method

The discovery of metallo-carbohedrenes (Met-Cars) such as the titanium carbon cluster Ti8C12 by Guo et al. [Science 255 (192) 1411] gave rise to many questions about its structure and bonding. In a first step toward the full cluster, the Ti atom and the TiC dimer are investigated using the diffusion quantum Monte Carlo (DQMC) method. The dissociation energy and the energy splittings of low-lying states are calculated.