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This paper applies the density functional theory method to optimise the structure for X3 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 X3 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.
This paper applies the density functional theory method to optimize the structure for X3 state of TiO molecules with the basis sets 6-31G, 6-31 ++ G and 6-311G **. Comparing the attained results with the experiments, it obtain the conclusion that the basis set 6-31 ++ G is most suitable for the optimal structure calculations of X3 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.