稀有气体化合物HRgX(Rg=He、Ne、Ar、Kr,X=Cl、Br)结构的理论研究  

Theoretical Study On the Structure of Compounds Containing Rare Gas Atom

作　　者：阎杰[1] 艾纯芝[1] 孙仁安[1] 

机构地区：[1]辽宁师范大学化学化工学院,辽宁大连116029

出　　处：《辽宁师范大学学报（自然科学版）》2005年第2期209-212,共4页Journal of Liaoning Normal University:Natural Science Edition

基　　金：辽宁省教育厅科学基金资助项目(990321076)

摘　　要：利用密度泛函方法,在不同基组水平上,对HRgX(Rg=He、Ne、Ar、Kr,X=Cl、Br)8种化合物分子的几何结构进行了优化计算,得到的最稳定结构均为直线型结构.采用自然键轨道方法和AIM方法做了电荷计算和Laplacian电子密度分析,结果表明,符合分子内部电荷转移的性质特征,并确定了价键的性质.同时还优化计算了HArF分子的几何结构,并将各种方法水平上计算所得HArF分子的参数值与实验值进行了比较,发现采用B3PW91/cc-PVTZ方法的HRgCl和HRgBr的8种化合物分子的参数值来讨论、比较两类化合物的结构参数、偶极矩、振动频率等性质更为适宜.The structures of eight species of HRgX(Rg=He、Ne、Ar、Kr, X=Cl、Br) molecules have been calculated on different basis sets by DFT method. The result shows that they have linear equilibrium geometry. Using NBO(Natural Bond Orbital) and AIM method, we have calculated the charge distribution which confirmed the characteristic of charge transfer, and the Laplacian charge density given by AIM affirmed the chemical bond character. Meanwhile HArF have been computed on different levels, comparing its results with the reported ones, the results on the most suitable method & basis sets level (B3PW91/cc-PVTZ) have been chosen to discuss the periodical changing rules for geometry parameters and dipole moments as well as frequencies of the two classes novel rare gas contained species…HRgCl and HRgBr.

关 键 词：化合物 稀有气体 理论研究 NE AR 密度泛函方法 优化计算 几何结构 自然键轨道 密度分析 线型结构 稳定结构 性质特征 电荷转移 结构参数 振动频率 参数值 分子 AIM 实验值 偶极矩 水平 基组 电子 价键 

分 类 号：O614.121[理学—无机化学] TQ655[理学—化学]