低能电子散射中的定域交换势(I)电子被He,Ne和Ar原子的散射

The Local Exchange Potential for Low-energy Electron Scattering(Ⅰ)——Electron Scattering from He, Ne and Ar Atoms

文中利用自由电子气体近似(HFEGE)定域交换势和修正的半经典近似(MSCE)定域交换势,加上正交化方法(Orthogonalization technique),对能量在0.1～20eV的低能电子被He,Ne和Ar原子的弹性散射过程进行了计算。其中靶原子的电荷分布以及入射电子和靶原子的静电作用利用原子的Roothaan-Hartree Fock渡函数求出;相关和极化作用则用一个无参数的相关极化势近似表示。通过本文计算结果和严格计及交换作用的结果及实验数据相比较,对HFEGEE和MSCE交换势的准确性以及正交化过程对计算结果的影响进行了分析。

The elastic scattering of electrons from He, Ne and Ar atoms is investigatedin the energy range of 0.1-20 eV by using the free-electron-gas exchange(HFEGE) potential and the modified semiclassical exchange (MSCE) potentialwith orthogonalization technique. The target electron distribution and the staticpotentials are calculated based on the atomic Roothaan-Hartree-Fock wavefu-nctions. The correlation and polarization effects are approximately representedwith a parameter-free correlation-polarization potential. The accuracy of theHFEGE and MSCE potentials and the effects of the orthogonalization procedureon the finally calculated results are analysed by comparing the present resultswith that of the exact-exchange calculations and experiments.