Knowledge Bank

A theoretical study of the molecular electronic structure of the hydrides of titanium, $TiHn(n=0-4)$ has been undertaken as a model study for transition metal compounds. The electronic structure of TiH will be discussed in light of extensive atomic and molecular calculations performed to date, with respect to the bonding characteristics of the $4s23d2$ and $4s3d3$ configurations of the titanium atom, and the low lying molecular states arising from these configurations. Results of comprehensive Hartree-Fock, Generalized Valence Bond and Configuration Interaction calculations will be presented.