重金属团簇Ag_2X(X=Se,Te,Po)中电子相关效应的定量估算  

Quantitative estimation of the electron correlation in heavy metal clusters Ag_2X(X=Se,Te,Po)

作　　者：孙福玉[1] 曹万苍[1] 白洪波[1] 

机构地区：[1]赤峰学院物理系,内蒙古赤峰024001

出　　处：《辽宁师范大学学报（自然科学版）》2009年第3期306-309,共4页Journal of Liaoning Normal University:Natural Science Edition

基　　金：内蒙古自治区高等学校科学研究项目(NJZY07153NJZC08157)

摘　　要：在HF和CCSD水平上研究了重金属团簇Ag2X(X=Se,Te,Po)中电子相关效应.结果显示,电子相关效应改变键角大于16°,但几乎不改变键长,说明电子相关效应是作用在重金属原子上的一种切向吸引力.理论分析确定,这个吸引力来自于重金属闭壳层d10-d10之间的van der Waals吸引力.采用一个较简单的经典模型拟合了电子相关势能函数,并估算了它的大小和作用模式.The electron correlation in heavy metal clusters is studied at the level of HF and CCSD. The results show that the electron correlation is a kind of tangential attraction due to the fact that it reduces the bond angle larger than 16°without change of bond length essentially. Theoretical analysis verified that this attraction originates from van der Waals force between d^10-d^10 closed-shells of heavy metals. The quantity and affecting pattern of electron correlation effect in this kind of clusters are calculated by fitting the related potential function of electron correlation.

关 键 词：重金属团簇 闭壳层之间的电子相关效应 键长 键角 

分 类 号：O561.1[理学—原子与分子物理]