Ab initio studies of MHen+(M=Be, Mg; n=1–4) complexes

The MHen+(M=Be, Mg) complexes with n=1–4 were investigated by ab initio calculations at the levels of HF, MP2 and MP2(full)/6-311+G(3df, 3pd). The complexes were found to be stable, and the calculated results show that the C3V geometry is stable for the MHe3+ complexes, and the C2V geometry is stable for the MHe4+ complexes.