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本文采用自旋极化的MS-X_α方法计算了MgO分子的电子能级和势能曲线,得到部分尚未有实验数据的激发态,并用C-K电荷分配法计算了该分子的部分单电子物理性质.
In this paper, spin-polarized MS-X_α method was used to calculate the electron energy levels and potential energy curves of MgO. Some of the excited states have not been obtained yet. Some of the single-electron physical properties were calculated by C-K charge distribution method.