开壳层元素簇合物BCHe^2+的几何构型和成键性质研究

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。

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

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.