用类N原子波函数对H_9^(2+)团簇的体心立方结构与能量的研究

The Calculation of the Energy of Body-centered Cubic Structure of H_9^(2+) Cluster with the Si mple Normal Wave Functions

在单中心球模型近似下,作者选用类N原子解析波函数,用变分法计算了H29+团簇的体心立方结构与能量.结果表明,当中心氢原子核到顶角氢原子核之间的距离R=2.30a0时,体系能量有一极小值E=-3.527h0(a0=0.529177×10-10m,h0=27.2eV).这表明H92+团簇的体心立方结构是稳定的结构,H2+团簇是可能存在的.

The simple normal wave functions are chosen as the electronic wave functions of the H9^2＋ cluster with one center spherical model approximation, The energy curve of the body-centered cubic structure of the H9^2＋ cluster is calculated by means of variational method. The result of the calculation shows that the cure has a minimal energy E = 3.527h0 at R = 2.30a0 （h0 = 27.2e V, a0 = 0. 529177 × 10^ - 10m）. This means that the bodycentered cubic structure of the H9^2＋ cluster may exist stably.