摘要
采用密度泛函方法(B3LYP)优化了MX2(AsH3)2[M=Pd;X=Cl(1),Br(2),I(3)和M=Pt;X=Cl(4),Br(5),I(6)]的基态结构,得到的几何参数与实验结果符合.以基态几何为基础,将TD-DFT方法用于计算标题配合物的电子吸收光谱.研究结果表明,金属的dx2-y2与配体所组成的反键轨道为LUMO轨道,从而该类配合物具有d-d跃迁属性的吸收带;在多数跃迁过程中,配体也有较大的贡献.
The density functional method (B3LYP) was employed to fully optimize the ground-state structures of complexes,MX_2(AsH_3)_2=Pd;X=Cl(1),Br(2),I(3)];M=Pt;X=Cl(4),Br(5),I(6)].The calculated geometry parameters were in agreement with experimental ones.Based on the ground-state structures of such complexes,TD-DFT method was performed to calculate the excited state related to the absorption.The study shows that the d_(x2-y2) involved in metal-ligand antibonding is the LUMO,which may result in the absorption with the d-d transition nature.In the most absorption processes of the title complexes,the ligand contributes to the transitions significantly.
出处
《分子科学学报》
CAS
CSCD
2004年第2期26-30,共5页
Journal of Molecular Science
基金
国家自然科学基金资助项目(20173021)
