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用量子化学自洽场分子轨道从头计算方法,采用STO-3G基组计算了MgH~+,Mg_2H~+离子的位能曲线与位能面;给出电子波函数与电子集居数;得到MgH~+的平衡构型键长γ_(Mg-H)1.60A.Mg_2H~+的平衡构型有C_(∞v)与D_(∞h)两类,前者为[Mg—Mg—H]~+,键长γ_(Mg-Mg)2.41,γ_(Mg-H)1.63A;后者为[Mg—H—Mg]~+,γ_(Mg-H)1.73A.前者的总能量比后者低50kcal/mol.还讨论了它们的稳定性.MgH~+的键长计算结果和实测值较吻合,Mg_2H~+的平衡构型计算结果支持了Porter从热力学研究提出的假设.
The energetic curves and potential energy surfaces of MgH ~ +, Mg_2H ~ + ions were calculated by using STO-3G basis set from the ab initio method of quantum chemical self-consistent field orbitals. The electron wave function and electron population were given. The equilibrium configuration of + Mg (Mg-H) 1.60A.Mg_2H ~ + has the equilibrium configurations C_ (∞v) and D_ (∞h), the former is [Mg-Mg-H] (Mg-Mg) 2.41 and γ-Mg-H 1.63A; the latter is [Mg-H-Mg] ~ + and γ_ (Mg-H) 1.73 A. The total energy of the former is 50kcal lower than the latter / mol. The stability of MgH ~ + is also discussed. The calculated results of the bond length of MgH ~ + are in good agreement with the measured values. The calculated equilibrium configuration of Mg_2H ~ + supports the hypothesis Porter proposed from the thermodynamic study.