用类氧原子波函数计算H_7^-团簇正八体中心结构的能量曲线

THE THEORETICAL CALCULATION OF THE ENERGY CURVE OF THE BODY-CENTRED REGULAR OCTAHEDRAL STUCTURE OF THE H - 7 CLUSTER WITH ONE-CENTERSPHERICAL SYMMETRY WAVE FUNCTION

选用类氧原子波函数，在单中心球模型近似下，利用变分法计算了Ｈ－７团簇正八面体中心结构的能量曲线。结果表明，当中心Ｈ原子核到顶角Ｈ原子核之间的距离Ｒ＝１．５８ａ０时，体系能量有一极小值－４．０８９４５３ｈ．ａ．ｕ．。这表明Ｈ－７的正八面体中心结构是可能稳定存在的。计算结果与用ＭＡＣＱＭ法计算的结果基本相符，表明提出的物理模型及其计算方法是合理的。

The simple oxygen wave functions are chosen as the electronic wave function of the H - 7 cluster with one center spherical model approximation. The energy curve the body-centered regular octahedral structure of the H - 7 cluster is calculated by means of variational method. The result of the calculation shows that the curve has a minimal energy -4.089453(h.a.u.) at R =1.58a 0. This means that the body-centered regular octahedral structure of the H - 7 cluster may exist stably.