M_4R_4(M=B,Al,GaR=~tBu,Si^tBu_3)异常分子结构的理论研究  

Theoretical Study of Exceptional Molecular Structure of M_4R_4 Molecule (M=B,Al,GaR=~tBu,Si^tBu_3)

作　　者：吴义芳[1] 

机构地区：[1]菏泽学院化学与化工系,山东菏泽274015

出　　处：《广州化工》2013年第13期13-16,29,共5页GuangZhou Chemical Industry

基　　金：菏泽学院科学研究基金项目(No:XY10CL01)

摘　　要：采用密度泛函方法,在PBE/DZP水平上,通过与化合物C4R4、Si4[SiR3]4比较,对标题化合物的异常分子结构进行了理论研究,并计算了分子的核排斥能(PBE/6-31g**)、静电势(PBE/6-31g**)、结合能(PBE/TZP),对关键键能进行了能量分解(PBE/TZP)。计算结果表明静电吸引作用和轨道作用是B4R4,Al4[SiR3]4和Ga4[SiR3]4分子存在异常分子结构主要原因。The exceptional molecular structure of B4R4, A14 [ SiR3 ]4 and Ga4 [ SiR3 ]4 molecules in contrast to C4R4, Si4 [ SiR3 ] 4 molecules were studied respectively by a density function PBE method at DZP level, calculated nuclear repul- sion energies at PBE/6 - 31 g level, molecular electrostatic potentials at PBE/6 - 31 g level, bonding energies and components of some key bond energies at PBE/TZP level. The result indicated that electrostatic attraction and orbital in- teraction were the main reason why B4R4, A14 [ SiR3 ] 4 and Ga4 [ SiR3 ] 4 molecules existed exceptional molecular structure.

关 键 词：分子静电势 能量分解 密度泛函理论 

分 类 号：O641.13[理学—物理化学]