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.