用类Li原子波函数对H_5^(2+)团簇的正四面体中心结构与能量的研究

The variational calculation of the energy for the tetragonal central structure of H_5^(2+) cluster with the simple lithium wave functions

在单中心球模型近似下,选用类Li原子解析波函数,用变分法计算了H52+团簇正四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=1.93a0时,体系能量有一极小值E=-4.3792 Hartree(a0=0.529177×10-10m,1 Hartree=27.2 eV).这表明H52+团簇的正四面体中心结构是稳定的结构,H52+团簇是可能存在的.

The simple lithium wave functions are chosen as the electronic wave functions of the H5^2＋ duster with one center spherical model approximation. The energy curve of the tetragonal central structure of the H5^2＋ duster is calculated by means of variational method. The result of the calculation shows that the cure has / a minimal energy - 4. 3792 Hartree at R = 1.93 a0. This means that the tetragonal central structure of the H5^2＋ duster may exist stably.