M_2Cl_4(PH_3)_4(M=Cr、Mo、W)分子的DFT计算  

DFT Calculation for M_2Cl_4(PH_3)_4(M=Cr、Mo、W)

作　　者：袁帅[1] 张文英[2] 谢永芳[1] 梁亦龙[1] 舒坤贤[1] 

机构地区：[1]重庆邮电学院生物信息学院,重庆400065 [2]云南大学化学系,云南昆明650091

出　　处：《湖南工程学院学报（自然科学版）》2003年第3期73-77,共5页Journal of Hunan Institute of Engineering(Natural Science Edition)

摘　　要：采用密度泛函理论(DFT)研究M_2Cl_4(PH_3)_4(M=Cr、Mo、W)分子,在D_(2d)对称约束下进行结构优化和能量解析,三种化合物的M—M键长分别是C—Cr1.737A,Mo—Mo2.157A,W—W2.286A.能量解析表明:E_(Cr—Cr)<E_(Mo—Mo)<E_(W—W),它们的稳定性不仅和配体的空间效应有关,而且和金属原子d轨道的δ重叠密切相关。We have researched M2Cl4(PH3)4(M=Cr、Mo、W) molecule by DFT. The optimization and energy decomposition are carried under D2d symmetry restriction . We find that the metal-metal bond distance of Cr -Cr is 1.737A,Mo-Mo is 2.157A and W-W is 2.286A.The energy decomposition shows that E(Cr-Cr)<< E (Mo-Mo)< E(W-W) , the stability of these compounds is related to the ligand steric effect and the overlap of the d orbit of metal atomic.

关 键 词：M2Cl4(PH3)4DFT 结构优化 能量解析 δ重叠 

分 类 号：O641.12[理学—物理化学]