(1,2-μ_2-L1)(1,2-μ_2-L2)十羰基合三锇振动光谱的理论计算[L1,L2=H,Cl,Br,I]  

Theoretical Calculation of Vibrational Frequencies for Clusters of (1,2-μ_2-L1)(1,2-μ_2-L2)-Decacarbonyltriosmium [L1, L2=H, Cl, Br, I]

作　　者：曾荣英[1] 邝代治[1] 义祥辉[2] 侯若冰[2] 

机构地区：[1]衡阳师范学院化学与材料科学系,湖南衡阳421008 [2]广西师范大学化学系,广西桂林541004

出　　处：《光谱学与光谱分析》2005年第6期906-911,共6页Spectroscopy and Spectral Analysis

基　　金：湖南省教育厅项目(02C136);衡阳师范学院启动基金资助

摘　　要：用密度泛函理论和从头计算(abinitio)方法,在B3LYP CEP 4G ,B3LYP LanL2DZ和RHF CEP 4G ,RHF LanL2DZ水平上,全优化计算了(1,2 μ2 H) (1,2 μ2 L)Os3(CO) 1 0 (L :Cl,Br,I)的分子几何构型和电子结构;在RHF CEP 4G水平上,全优化计算了(1,2 μ2 L) 2 Os3(CO) 1 0 (L :H ,Cl,Br,I)的分子几何构型和电子结构。计算结果表明,在这些体系中,电子由Os(CO) 3向Os(CO) 4转移。用RHF CEP 4G对这七个簇合物进行了简正振动频率分析,在计算得到振动频率及吸收强度的基础上,模拟了稳定平衡结构的红外光谱图,并对计算结果进行了比较和讨论。Density functional theory (DFT) and ab initio method have been employed to optimize the molecular geometry of (1,2-μ2-H) (1,2-μ2-L)Os3 (CO)10 (L:Cl, Br, I) at B3LYP/CEP-4G, B3LYP/LanL2DZ, RHF/CEP-4G and RHF/LanL2DZ levels, respectively. By using ab initio method, the authors have optimized the molecular geometry of (1,2-μ2-L)2Os3 (CO)10 (L:H, Cl, Br, I). The calculations showed that the charge was translated from Os(CO)3 to Os(CO)4. Harmonic vibrational analysis was performed at the RHF/CEP-4G levels, and according to the frequencies and intensities of the equilibrium structure obtained by using ab initio method, the IR spectra of structure have been simulated. The calculated results were compared with each other and with available experimental data, and were discussed in detail.

关 键 词：(1 2-μ2-L1)(1 2-μ2-L2)十羰基合三锇[L1 L2=H Cl Br I] 密度泛函理论 从头计算方法 分子几何构型 电子结构 红外振动频率 

分 类 号：O641.4[理学—物理化学]