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The potential energy curve of MgH~+ and the potential energy surface of Mg_2H~+ arecalculated by quantum chemical ab initio SCF MO method with STO-3G basis set.The electronicwave functions and populations are obtained.The eqilibrium internuclear distance of MgH~+ is 1.60.There are two possible configurations of Mg_2H~+:C_(∞v) and D_(∞h).The former is(Mg-Mg-H)~+,with bond length r_(Mg-Mg)=2.41 and r_(Mg-H)=1.63.The latter is(Mg-H-Mg)~+,with bondlength r_(Mg-H)=1.73.The cause of the stability of these species is discussed.The result of cal-culation about the bond length of MgH~+ agrees reasonably well with experimental value.The con-clusion about the stability of(Mg-Mg-H)~+ ion supports the hypothesis proposed by Porter,based onthermodynamical calculation.
The potential energy curve of MgH ~ + and the potential energy surface of Mg_2H ~ + arecalculated by quantum chemical ab initio SCF MO method with STO-3G basis set.The electronicwave functions and populations are obtained.The eqilibrium internuclear distance of MgH ~ + is 1.60.There are two possible configurations of Mg_2H ~ +: C_ (∞v) and D_ (∞h) .The former is (Mg-Mg-H) ~ +, with bond length r_ (Mg-Mg) = 2.41 and r_ (Mg-H) = 1.63.The latter is (Mg-H-Mg) ~ +, with bondlength r Mg-H = 1.73.The cause of the stability of these species is discussed.The result of cal-culation about the bond length of MgH ~ + agrees reasonably well with experimental value. The con-clusion about the stability of (Mg-Mg-H) ~ + ion supports the hypothesis proposed by Porter, based onthermodynamical calculation.