Si^(5+)+He相互作用时双活跃电子势能的计算(英文)

Potential energy calculation in interaction of Si^(5+) ions with He Atoms with two active electrons

利用附加电子转移因子和开关函数的半经典近似和量子分子轨道方法,在0 3～3 0KeV能区和2 0～20 0(a u )核间距的条件下,对Si5+离子与He原子相互作用过程中5个singlet态和5个triplet态的双电子捕获势能进行了理论计算。通过参数优化,在比较了基通道电子转移势能和实验值之后,研究了主通道的电子转移势能。其结果说明了这一动力学过程中的避交叉(avoidedcrossings)性质,给出了双电子容易被捕获的不同核间距离点。

Two-electron-translation potential energies of 10 states for singlet and triplet are researched in an interaction of Si^(5+)ions with He atoms in energy range 0.3～3.0 KeV for nuclear separations from 2.0 to 20.0 a.u. by using semi-classical approximation and quantum-mechanical molecular orbital method, in which an electron translation factor with a switch function are added in. The dominant electron-translation potential energies in two active electrons processes are obtained after the total parameters accuracy are examined by computing and comparing ground channels with the experiment. The avoided crossings in the dynamical process are clarified, and the electron-capture points at the different inter-nuclear distances are presented.