100～5 000 eV下电子被等电子(Z=10)分子CH4、H2O、HF及NH3散射的总截面计算

利用可加性规则,使用Roothaan-Hartree-Fock波函数,在100～5 000 eV下首次采用由束缚原子概念修正过的复光学势,对电子被等电子(Z=10)分子CH4、H2O、HF和NH3散射的总截面进行了计算.束缚原子不同于自由原子之处,是束缚原子考虑了在不同分子中电子云的不同重叠,将计算结果与实验及其它计算结果进行了比较.结果表明,利用被束缚原子概念修正过的复光学势及可加性规则进行计算,其结果的精度要比利用未被束缚原子概念修正过的复光学势及可加性规则进行计算得到的结果好.

Total cross sections for scattering of electrons from the isoelectronic (Z=10) molecules (CH4, H2O, HF and NH3) at 100～5 000 eV

A model complex optical potential correlated by the conception of bonded atom，which considers the overlap of electron cloud，is firstly employed to calculate the total cross sections for electron scattering from the isoelectronic（Z=10）molecules（CH4、H2O, HF and NH3）in the incident energy range of 100~5000eV by using additivity rule at Hartree-Fock level.The difference between bonded atom and the free one in state is that the overlap of electron cloud of bonded atoms in a molecule is considered.In the study，the complex optical potential composed of static，exchange，correlation polarization plus absorption contributions firstly uses bonded-atom conception.The quantitative molecular total cross section results are compared with experimental data and with the other calculations where veravailable and good agreement is obtained.It is shown that the additivity rule along with the complex optical potential modelcor related by the conception of bonded atom can give better results than the one uncorrelated by it.Therefore，the introduction of bonded atom conception in complex optical potential betters the accuracy of the total cross section calculations of electrons from molecules.