用类碳原子波函数对H_7^+团簇的正八面体中心结构与能量的研究

Study of the Calculation of the Energy Curve of Body-Centered Reguar Octahedral Structure of H_7^+ Cluster byOne-Center Spherical Symmetry Wave Runction

在单中心球模型近似下,选用类碳原子解析波函数,用变分法计算了H+7团簇正八面中心的结构与能量.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 15a0时,体系能量有一极小值E=-3 201h0(a0=0 529177×10-10m,h0=27 2eV),这表明H+7团簇正八面中心体结构是稳定的结构,H+7团簇是可能存在的.

The simple boron wave functions are chosen as the electronic wave functions of the H+7 cluster with one center spherical model approximation. The energy curve of the body-centered regular octahechral structure of the H+7 cluster is calculated by means of variational method. The result of the calculation shows that the cure has a minimal energy: -3201h0, at R=215a0(h0=27.2eV,a0=0.529177×10(-10)m). This means that the body-centered regular octahechral structure of the H+7 cluster may exist stably.