摘要
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 ground states parameters, dipole moment and the total energies of Ti2O4 cluster under different intense electric fields were optimized on the density functional theory （DFT） B3LYP based on the 6-31＋G basis set level. The molecular orbitals of Ti2 O4 cluster from HOMO-2 to LUMO＋2 were also calculated. The excitation energy, wavelength, oscillator strengths from ground state to the first nine different excited states were calculated employing the revised hybrid CIS-DFT method （CIS-B3 LYP） under external electric fields. The results show that the energies of the Ti2O4 cluster are proved decreasing with the increasing of external fields, but the dipole moment is on the contrary. The energies of molecular orbitals decreased with the increasing of external fields. In addition, the electric fields have some effect on the excitation energy, wavelength and oscillator strengths of Ti2O4 cluster.
出处
《量子光学学报》
北大核心
2015年第1期39-43,共5页
Journal of Quantum Optics
基金
国家自然科学基金(批准号11364007)
贵州省科学技术基金项目(黔科合J字[2013]2242号)
贵州省教育厅招标项目(黔教合KY字(2012)051号)
贵州省教育厅特色重点实验室基金(黔教合KY(2014)217号)
关键词
密度泛函理论
二氧化钛
外电场
激发态
DFT
titanium dioxide
external electric fields
excited states
