Chemical Physics Letters, Vol.387, No.4-6, 410-414, 2004
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 C-3V geometry is stable for the MHe3+ complexes, and the C-2V geometry is stable for the MHe4- complexes. (C) 2004 Elsevier B.V. All rights reserved.