H_5^-团簇正四面体中心结构与能量的变分计算

THE VARIATIONAL CALCULATION OF THE TOTAL ENERGY FOR THE TETRAGONAL STRUCTURE OF H - 5

选用类Ｃ原子波函数，在单中心球模型近似下，利用变分法计算了Ｈ－５团簇正四面体中心结构与能量。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－２．８０３６ｈ．ａ．ｕ．。这表明Ｈ－５的正四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，表明采用的物理模型及其计算方法是合理可靠的。

The simple carbon wave functcons are chosen as the electronic wave function of the H - 5 cluster with one center spherical model approximation. The total energy for the body centered regular tetragonal structure of the H - 5 cluster is calculated by means of variational method. The result of the calculation shows that the total energy has a minumal energy -2.8036 h.a.u. at R=1.58a 0. This means that the body centered regular tetragonal structure of the H - 5 cluster may exist stable.