外电场作用下Si_2O分子的激发特性

主要对2种Si2O分子异构体的激发特性进行研究,由计算结果可知,外电场对Si2O分子的激发能,振子强度,跃迁偶极矩及吸收光谱有着显著的影响.无外电场时三角型Si2O(C2v,1A1)分子在可见光区无吸收谱,外电场作用下其在可见光区(407.18—526.93nm)有比较弱的吸收谱.直线型Si-Si-O(C∞v,3Σ-)分子在有无外电场作用时在蓝光和紫光区均有一定的吸收谱,其中比较难得的是在蓝色光区(478.88—488.59nm)呈现较强的吸收谱.

Excitation of Si2O molecule under external electric field

The present work is devoted to the study of the excitation of two kinds of Si₂O isomers. The results show that the is excitation energies, oscillator strengths, transition electric dipole moments and absorption spectra are affected evidently by external electric field. The triangular Si₂O(C_2v,¹A₁) has no visible light absorption spectrum under no external electric field, however, it has faint absorption spectrum(407.18—526.93 nm) in the visible region under external electric field. The linear Si-Si-O(C_∞v,³Σ^-) has absorption spectra in blue light region and in purple light both in the presence and in the absence of external electric field. One of the important results is that the linear Si-Si-O has strong blue light absorption spectrum(478.88—488.59 nm).