用类B原子波函数对H_7^(2+)团簇的正八面体中心结构与能量的研究

The calculation of the energy of body-centered regular octahedral structure of H_7^(2+) cluster with the simple boron wave functions

在单中心球模型近似下,选用类B原子解析波函数,用变分法计算了H27+团簇正八面体中心结构与能量.结果表明当中心氢原子核到顶角氢原子核之间的距离R=2.83a0时,体系能量有一极小值E=-3.918h0(a0=0.529177×10-10m,h0=27.2 eV).这表明H72+团簇的正八面体中心结构是稳定的结构,H27+团簇是可能存在的.

The simple boron wave functions are chosen as the electronic wave functions of the H7^2＋ cluster with one center spherical model approximation. The binding energy of the body-centered regular octahechral structure of the H7^2＋ cluster is calculated by means of variational method. The result of the calculation shows that the cure has a minimal energy - 3.918h0 at R = 2.83a0. This means that the body-centered regular octahechral structure of the H7^2＋ cluster may exist stably.