Electronic and geometric structure of the titanium hydrides, TiH+ and TiH +2
Abstract
The electronic and geometric structures of TiH+ and TiH+2 have been studied by ab initio MCSCF and MCSCF-CI techniques. The ground state of TiH+ is 3ϕ, but within 2 kcal mol–1, three states 2B1, 2A2 and 2A1 compete for the ground state of the TiH+2 cation. At the MCSCF + 1 + 2 level, the 2A1 potential-energy surface with respect to the HTiH angle presents two almost symmetrically located energy minima with an energy barrier between them of ca. 1.3 kcal mol–1.