摘要
用势价基对ⅥA族Sx、Se_x、Te_x、Te_yS_r、Te_ySe_z等原子簇(x=4,6,8,10,12;y、z=2,3,4,6)作了从头算研究。结果表明:ⅥA族原子簇正离子体系,d轨道参与成键。随着正电价升高,原子簇构型由环链状向扭曲型、封闭多面体发展,而化学键则从一般的定域键向三中心键,多中心键变化。
The ⅥA group element clustes Sx,,Sex,Tex ,TeyS2 ,TeySex etc. (x=4,6,8,12;y,z = 2,3, 4, 6) were investigated using ab initio method with pseudo - pothetial valence basis. Calculation results show: in cationic clusters of the VI A group d orbitais take part in bonding. According as plus electrovalence used and valence electron number decreases in cluster,its structure is transformed from ring -chain into nest or cage,finaly formed closed polyhedro;and its chemical bond changes from localized bond to multi-central bond until to delocalized bond.
出处
《厦门大学学报（自然科学版）》
CAS
CSCD
北大核心
1991年第3期284-288,共5页
Journal of Xiamen University：Natural Science
基金
博士点基金
关键词
ⅥA族元素
原子簇
电子结构
Sulphur,Selenium,Tellruium Cluster Pseudo-potential valence basis Multi-Central bond
