采用密度泛函(DFT)B3LYP方法在6-31+G基组水平上优化得到了分子轴方向不同电场作用下,Ti2O4团簇分子的基态稳定构型,电偶极矩μ,分子的总能量等,并且分析了Ti2O4团簇分子从HOMO-2到LUMO+2轨道能量的变化。在优化的构型下,用同样的基组利用CIS-DFT方法计算了外电场下Ti2O4纳米团簇分子的前9个激发态的激发能、波长和振子强度。结果表明,在有外电场的作用下,分子总能量随着外电场的增加不断减小,偶极矩随外电场的增加逐渐增大。其前线轨道的能量也随着外电场的增加逐渐减小。另外,Ti2O4团簇分子的激发能,激发波长和振子强度也受到了外电场的影响。 The density functional theory (DFT) B3LYP method was used to optimize the ground-state stable configuration, the electric dipole moment μ, the total energy of the molecule in the Ti2O4 cluster under the action of different electric field in the molecular axis direction at 6-31 + Etc. The energy of Ti2O4 cluster from HOMO-2 to LUMO + 2 was also analyzed. Under the optimized configuration, the excitation energy, wavelength and oscillator strength of the first nine excited states of Ti2O4 nanoclusters were calculated by CIS-DFT method under the same electric field. The results show that under the action of external electric field, the total energy of molecules decreases with the increase of external electric field and the dipole moment increases with the increase of external electric field. The energy of its frontier orbit decreases with the increase of external electric field. In addition, the excitation energy, excitation wavelength and oscillator strength of Ti2O4 cluster molecules are also affected by the external electric field.