用类氟原子波函数对H_7^(2-)团簇的结构与能量的研究

Calculation of the energy curve of body-centered regular octahedral structure of H_7^(2-)cluster by one-center spherical symmetry wave f unction

在单中心球模型近似下,选用类氟原子解析波函数,用变分法计算了H_7^(2-)团簇正八面中心结构与能量.结果表明,当中心氢原子核到顶角氢原子核之间的距离R=3.16 a_0时,体系能量有一极小值E=-4.153h_0(a_0=0.529177×10^(-10)m,h_0=27.2 eV),这表明H_7^(2-)团簇正八面中心体结构是稳定的结构,H_7^(2-)团簇是可能存在的.

The simple fluorine wave functions are chosen as the electronic wave functions of the H27- cluster with one center spherical model approximation. The energy curve of the body-centered regular octahedral structure of the H27-cluster is calculated by means of variational method. The result of the calculation shows that the cure has a minimal energy -4.153h0 at R=3.16α0. This means that the body-centered regular octahedral structure of the HZ7- cluster may exist stably.