### 开壳层元素簇合物BCHe^2+的几何构型和成键性质研究

1. 四川大学化学系;贵州大学化学系
• 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

• Published:1995-07-15

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