30-5000eV的电子被若干分子散射的总截面计算的一种修正势方法

利用可加性规则，使用Hartree-Fock波函数，采用由束缚原子概念修正过的复光学势，在30~5000eV这一较大的能域内对电子被N2、NO、NO2、CH4、CF4、CF3H、C2H2及C2H4散射的总截面进行了计算。束缚原子不同于自由原子之处，是束缚原子概念考虑了不同分子中的不同的电子云重叠情况，并根据电子云的重叠情况对复光学势进行修正。文中，将定量的计算结果与实验结果及其它理论计算结果进行了比较，结果显示出在30~5000eV内，计算结果与实验结果及其它理论计算结果间有较好的一致性。同时结果也表明，在较低的能量下，尤其是当入射电子的能量低于500eV时，利用被束缚原子概念修正过的复光学势进行计算得到的结果，要比利用未被束缚原子概念修正的复光学势计算得到的结果更接近于实验值。因此，在复光学势中考虑电子云的重叠效应可改善电子被分子散射的总截面的计算精度。

A modification potential method for electron scattering total cross section calculations on several molecules at 30-5000eV

A complex optical model potential modified by incorporating the concept of bonded atom which takes into consideration the overlapping effect of electron clouds between two atoms in a molecule is employed to calculate the total cross sections for electron scattering in such molecules as N$_{2}$, NO, NO$_{2}$, CH$_{4}$, CF$_{4}$, CF$_{3}$H, C$_{2}$H$_{2}$ and C$_{2}$H$_{4}$ at 30--5000eV using the additivity rule model at Hartree--Fock level. The quantitative total cross sections are compared with those obtained in experiments and other theories, wherever available, and good agreement is obtained at 30--5000eV. It is shown that the modified calculation results are much closer to the available experimental data than the unmodified ones at lower energies, especially below 500eV. Therefore,considering the overlapping effect of electron clouds in the complex optical model potential could be helpful for better calculation results about electron scattering total cross sections from molecules.