The theoretical study on the potential energy curve for X ³Δ state of TiO molecule

This paper applies the density functional theory method to optimise the structure for X ³Δ state of TiO molecule with the basis sets 6-31G, 6-31++G and 6-311G^**. Comparing the attained results with the experiments, it obtains the conclusion that the basis set 6-31++G is most suitable for the optimal structure calculations of X ³Δ state of TiO molecule. The whole potential energy curve for the electronic state is further scanned by using B3P86/6-31++G method for the ground state, then it uses a least square fitted to Murrell–Sorbie functions, at last it calculates the spectroscopic constants and force constants, which are in better agreement with the experimental data.