The ab initio quantum chemical calculation of MgH+ and Mg2H+ |
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| Authors: | Liu Hong-Lin Chen Nian-Yi Dai Ding-Guo Hua Guo-Dong |
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| Institution: | 1. Shanghai Institute of Metallurgy, Academia Sinica;2. Department of Chemistry, Tongji University, Shanghai |
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| Abstract: | The potential energy curve of MgH+ and the potential energy surface of Mg2H+ are calculated by quantum chemical ab initio SCF MO method with STO-3G basis set. The electronic wave functions and populations are obtained. The eqilibrium internuclear distance of MgH+ is 1.60 Å. There are two possible configurations of Mg2H+: C and D  . The former is (Mg-Mg-H)+, with bond length rMg-Mg = 2.41Å and rMg-H =1.63Å. The latter is (Mg-H-Mg)+, with bond length rMg-H = 1.73Å. The cause of the stability of these species is discussed. The result of calculation about the bond length of MgH+ agrees reasonably well with experimental value. The conclusion about the stability of (Mg-Mg-H)+ ion supports the hypothesis proposed by Porter, based on thermodynamical calculation. |
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