XH_n(X=Si,P,S)分子中心球对称下的基态能量

Energies of Ground State for XHn(X=Si,P,S)Molecules with SingleCenter Spherical Symmetry Approximation

在单中心球模型近似下，将对称性近似球的ＳｉＨ４、ＰＨ３和Ｈ２Ｓ分子的多中心问题简化为具有１８个电子的“Ｘ离子”（Ｘ＝Ｓｉ、Ｐ、Ｓ）的单中心问题，利用多电子原子的自洽场（ＳＣＦ）理论，计算了这三种分之基态总能量，计算结果与自洽场分子轨道法（ＳＣＦＭＯ）非常接近，但比ＳＣＦＭＯ法节省机时，使复杂问题大大简化，为解决具有对称分子问题提供一个有效途径。

In this paper, we simplify the multicenter molecular equation into a singlecenter atom, approximated by a singlecenter spherical symmetry model. The energies of ground state of these molecules have been calculated according to Self Consistent Field theory applied to atoms. Our results are better than that of other methods, and process of treatment is simplified greatly.