He_2^+团簇的形成机理与结合能计算

The formation mechanism and the binding energy of the He_2^+ cluster

当He+ 离子与He原子相互作用时 ,由于一个电子往返运动于两核之间形成单电子键 ,从而使He+ 与He结合成为具有较强键能的He+ 2 。根据此形成机理 ,采用简单的变分波函数 ,计算了He+ 2 基态的能量曲线。结果显示 ,当核间距为 1.74a0 时 ,能量有一极小值 - 0 .0 90 14a .u .(以He+ +He能量为零起始计算 )。从而得到He+ 2 离子结合能为 0 .0 90 14a .u .,这与实验结果 0 .0 90 96a.u .符合得相当好 ,比有的理论计算值更接近实验结果。

Authors think that when He + ion interacts with He atom, because one electron goes back and forth between two nuclei, the He + 2 can be formed with a strong binding energy. According to the formation mechanism, the energy curve for this structure has been calculated by using a simple variable wave function. The result shows that a minimal energy of -0.090 14 a.u. occurs at a separation of 1.74 a 0 between the two nuclei. So get the binding energy of 0.090 14 a.u. (start from the energy of He ++He). The binding energy agrees with the experiment result of 0.090 96 a.u. much better than some other results of calculation.