用类O原子波函数对H+9团簇的体心立方结构与能量的研究

摘要

The simple oxygen wave functions are chosen as the electronic wave function of the H+9 cluster with one center spherical model approximation. The energy curve of the body-centered cubic structure of the H+9 cluster is calculated by means of variational method. The result of the calculation shows that the curve has a minimal energy -4.376 h0 at R=1.97a0 (a0=0.529 177×10-10 m, h0=27.2 eV). This means that the body-centered cubic structure of the H+9 cluster is stable and the cluster of H+9 may exist.%在单中心球模型近似下，选用类O原子解析函数，用变分法计算了H+9团簇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=1.97a0时，体系能量有一极小值E=-4.376 h0(a0=0.529 177×10-10m, h0=27.2 eV)。这表明H+9团簇的体心立方结构是稳定的结构，H+9团簇是存在的。