化学学报 ›› 1995, Vol. 53 ›› Issue (7): 665-669. 上一篇    下一篇

研究论文

开壳层元素簇合物BCHe^2+的几何构型和成键性质研究

张敬来;顾健德;田安民;鄢国森;王一波   

  1. 四川大学化学系;贵州大学化学系
  • 出版日期:1995-07-15 发布日期:1995-07-15

Studies on geometry and bonding properties of open shell elemental cluster BCHe^2^+

ZHANG JINGLAI;GU JIANDE;TIAN ANMIN;YAN GUOSEN;WANG YIBO   

  • Online:1995-07-15 Published:1995-07-15

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^+和T形(He在B-C键中点上方)的稳定性半讨论了其成健性质。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。

关键词: 稳定性, 簇状化合物, 成键, 国家教委高等学校博士学科点专项科研基金

The equilibrium geometries and bounding properties of the open shell elemental cluster BCHe^2^+ 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 penerally be nonrigid.

Key words: STABILITY, CLUSTER COMPOUND, BONDING

中图分类号: