开壳层元素簇合物BCHe^(2+)的几何构型和成键性质研究  

Studies on Geometry and Bonding Properties of Open Shell Elemental Cluster BCHe^(2+)

作　　者：张敬来[1] 顾健德[1] 田安民[1] 鄢国森[1] 王一波[2] 

机构地区：[1]四川大学化学系,成都610064 [2]贵州大学化学系,贵阳550000

出　　处：《化学学报》1995年第7期665-669,共5页Acta Chimica Sinica

基　　金：高等学校博士学科点专项基金;国家自然科学基金资助的课题

摘　　要：本文用ab initio方法研究了开壳层元素簇合物BCHe^(2+)基态的三种几何构型,即线形BC-He^(2+)CB-He^(2+)T形(He在B-C键中点上方)的稳定性并讨论了其成键性质.计算了势能曲线.计算是在6-31G~*,6-311G~**,6-311+G~**,6-311++G~**,6-311G~**(2df)和6-311G(3df,2p)基组下,用UHF,MP2,PMP2,MP4(SDTQ),CISD和ST4CCD方法完成的.结果表明,He与B和C之间有弱键存在.三种构型之间的能量差别不大,其结构都是非刚性的.在我们所查阅文献范围内,本工作尚属首次.The equilibrium geometries and bounding properties of the open shell elemental cluster BCHe2+ in ground state have been studied using ab initio-methods. Calculations were performed using the 6-31G*, 6-311G**, 6-311+G**, 6-311++G**, 6-311G**(2df), 6-311G**(3df,2p) basis sets with unrestricted Hartree Fock and Moller Plesset perturbation theory to fourth order (UMP4). The results predict that there are weak bonds between He and BC group in the three geometries. The difference in energy for the three geometries are very small and so the cluster will generally be nonrigid.

关 键 词：簇合物 成键性质 硼 碳 氦 

分 类 号：O641.4[理学—物理化学] O641.12[理学—化学]