Additivity rule for electron-molecule total cross section calculations at 50-5000 eV: a new geometrical approach

Taking into consideration the changes of the geometric shielding effect in a molecule as the energy of incident electrons varies, this paper presents an empirical fraction, which depends on the energy of incident electrons, the target＇s molecular dimension and the atomic and electronic numbers in the molecule. Using this empirical fraction, it proposes a new formulation of the additivity rule. Employing the new additivity rule, it calculates the total cross sections of electron scattering by C2H4, C6H6, C6H14 and C8H18 over the energy range from 50 to 5000eV. In order to exclude the calculation deviations caused by solving the radial Schrodinger equation of electron scattering by atoms, here the atomic cross sections are derived from the experimental total cross section results of simple molecules （H2, O2, CO） via the inversion algorithm. The quantitative total cross sections are compared with those obtained by experiments and other theories, and good agreement is obtained over a wide energy range, even at energy of several tens of eV.

Total cross sections for electron scattering from fluoromethanes:A revised additivity rule method

The additivity rule for electron-molecule scattering is revised by considering the difference between the free atom and the bound atom in the molecule. The total cross sections for electron scattering from fluoromethanes （CF4, CF3H, CF2H2, and CFH3） are calculated in an energy range from 100 eV to 1500 eV by the revised additivity rule. The present calculations are compared with the original additivity rule results and the available experimental data. Better agreement with each other is obtained.

A modification potential method of calculating total cross sections of electrons scattering from complex molecules C2H6, C2F6, C6H6 and C6F6 at 100 eV-5000 eV

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 first employed to calculate the total cross sections for electrons scattering from such complex molecules as C2H6, C2F6, C6H6 and C6F6 using the aclditivity rule model at Hartree-Fock level over the energy range from 100 eV to 5000 eV. The total cross sections are quantitatively compared with those obtained by experiments wherever available, and they are in good agreement with each other over a wide energy range. It is shown that the modified potential together with the additivity rule model is completely suitable for the calculation of total cross sections of electrons scattering from such complex molecules as C2H6, C2F6, C6H6 and C6F6 above 200 eV-300 eV.

A Modified Potential Method for Electrons Scattering Total Cross Section Calculations on Several Molecules at 30 ～ 5000 eV： CF4, CCl4, CFCl3, CF2Cl2, and CF3Cl

A complex optical model potential modified by 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 （TCS5） for electrons scattering from several molecules （CF4, CCl4, CFCl3, CF2 Cl2, and CF3 Cl） over an incident energy range 30 - 5000 eV using the additivity rule model at Hartre-Fock level. The quantitative TCS5 are compared with those obtained by experiments and other theories wherever available, and good agreement is obtained above 100 eV. It is shown that the modified potential can successfully calculate the TCS5 of electron-molecule scattering over a wide energy range, especially at lower energies.

A Correlation Potential Method for Electron Scattering Total Cross Section Calculations on Several Diatomic and Polyatomic Molecules over Energy Range 10～5000eV

A complex optical model potential correlated by the concept of bonded atom, which considers the overlapping effect of electron clouds between two atoms in a molecule, is firstly employed to calculate the total cross sections for electron scattering on several molecules (NH3, H2O, CH4, CO, N2, O2, and C2H4) over the energy range 10 ～ 5000 eV using the additivity rule model at Hartree-Fock level. The difference between the bonded atom and the free one in states is that the overlapping effect of electron clouds of bonded atoms in a molecule is considered. The quantitative total cross sections are compared with the experimental data and with the other calculations wherever available and good agreement is obtained over the energy range 10 ～ 5000 eV. It is shown that the correlated calculations are much closer to the available experimental data than the uncorrelated ones at lower energies, especially below 500 eV. Therefore,considering the overlapping effect of electron clouds in the complex optical model potential could be helpful for the better accuracy of the total cross section calculations of electron scattering from molecules.

Total Cross Sections for Electron Scattering on Polyatomic Molecules （CH4, CO2,NO2, and N2O） at 10～3000 eV

A new modified formulation of the Additivity Rule (AR) was proposed to calculate the total electron scattering cross sections for CH4, CO2, NO2, and N2O, considering the overlapping between atoms in molecules and the not fully transparency of the molecules. The present calculation covers the range of impact energy from 10 to 3000 eV. The results are compared with experimental data and other theories where available. The atoms are presented by spherical complex optical potential, which is composed of static, exchange, polarization, and absorption terms.

Total cross sections for electrons scattering from simple molecules containing the larger atom sulfur at 30-5000eV

A complex optical model potential modified by the concept of bonded atom, which takes into consideration the overlapping effect of electron clouds, is employed to calculate the total cross sections for electrons scattering from simple molecules （SO2, H2S, OCS, CS2 and SO3） containing the larger atom, sulfur, at 30-5000eV by using the additivity rule model at Hartree-Fock level. The quantitative molecular total cross section results are compared with those obtained in experiments and other calculations wherever available, and good agreement is obtained. It is shown that the additivity rule model together with the complex optical model potential modified by the concept of bonded atom can give the results closer to the experiments than the one unmodified by it. So, the introduction of bonded-atom concept in complex optical model potential betters the accuracy of the total cross section calculations of electrons from the molecules containing the larger atom, sulfur.

Total cross sections for electron scattering from sulfur compounds

The original additivity rule method cannot give good results for electron scattering from SO,SO2,SO2Cl2,SO2ClF,and SO2F2 molecules at low energy,because the electron-molecule scattering is simply reduced to electron-atom scattering.Considering the difference between the bound atom in a molecule and the corresponding free atom,the original additivity rule is revised.With the revised additivity rule,the total cross sections for electron scattering from these molecules are calculated over a wide energy range below 3000 eV and compared with the available experimental and theoretical data.A better agreement between them is obtained.

Elastic scattering and total reaction cross sections of^(6)Li examined via a microscopic continuum discretized coupled-channels model

We present a systematic study of 6Li elastic scattering and total reaction cross sections at incident energies around the Coulomb barrier within the continuum discretized coupled-channels(CDCC)framework,where 6Li is treated in anα+d two-body model.Collisions with 27Al,64Zn,138Ba,and 208Pa are analyzed.The microscopic optical potentials(MOP)based on Skyrme nucleon-nucleon interaction forαand d are adopted in CDCC calculations and satisfactory agreement with the experimental data is obtained without any adjustment on MOPs.For comparison,αand d global phenomenological optical potentials(GOP)are also used in CDCC analysis and a reduction of no less than 50%on the surface imaginary part of deuteron GOP is required for describing the data.In all cases,the 6Li breakup effect is significant and provides repulsive correction to the folding model potential.The reduction on the surface imaginary part of GOP of deuteron reveals a strong suppression of the reaction probability of deuteron as a component of 6Li when compared with that of a free deuteron.Further investigation is performed by considering the d breakup process equivalently within the dynamic polarization potential approach,and the results show that d behaves in a manner similar to a tightly bound nucleus in 6Li induced reactions.

Applicability of 9Be global optical potential to reactions of 7,10,11,12Be

Elastic scattering angular distributions and total reaction cross-sections of 7,10,11,12Be projectiles are predicted by the systematic 9Be global phenomenological optical model potential for target mass numbers ranging from 24 to 209.These predictions provide a detailed analysis by their comparison with the available experimental data.Furthermore,these elastic scattering observables are also predicted for some targets out of the mass number range.The results are in reasonable agreement with the existing experimental data,and they are presented in this study.

Applicability of 9Be global optical potential to description of 8,10,11B elastic scattering

We achieved a set of 9Be global phenomenological optical model potentials by fitting a large experimental dataset of the elastic scattering observable for target mass numbers from 24 to 209.The obtained 9Be global optical model potential was applied to predict elastic-scattering angular distributions and total reaction cross-sections of 8,10,11B projectiles.The predictions are made by performing a detailed analysis comparing with the available experimental data.Furthermore,these elastic scattering observables are also predicted for some lighter targets outside of the given mass number range,and reasonable results are obtained.Possible physical explanations for the observed differences are also discussed.

电子被氨分子散射总截面的计算

本文利用光学势方法计算了能量在１０－１０００ｅＶ范围内电子被氢原子和氮原子散射的总截面，并利用可加性规则得到了电子被氨分子散射的总截面．计算结果与实验进行了比较，在２００—１０００ｅＶ能量范围内计算结果和实验结果符合得比较好．

100～5000eV下电子被等电子(Z=10)分子CH_4、H_2O、HF及NH_3散射的总截面计算

利用可加性规则 ,使用Roothaan Hartree Fock波函数 ,在 10 0～ 5 0 0 0eV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、H2 O、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。

中高能电子被氟代甲烷散射的总截面计算

利用可加性规则 ,使用Hartree Fock波函数 ,采用被束缚原子概念修正过的复光学势 ,首次在 1 0 0～ 5 0 0 0eV内对电子被具有较多电子数的氟代甲烷分子散射的总截面进行了计算 ,且将计算值与实验值及经验公式进行了比较 ,得出了被束缚原子概念修正过的复光学势可成功用于“电子 氟代甲烷”散射总截面计算的结论 ;研究了“电子 氟代甲烷”的散射总截面与目标分子总电子数及电子入射能量间的关系 ,初步分析了结构因子与总电荷数相关的原因 。

计算电子被分子散射总截面的经验公式

根据文献［１］推广得到了计算中高能区电子被简单分子散射的总截面的经验公式，并对ＣＨ３Ｆ分子进行了计算，计算结果与实验结果进行了比较。

电子被HF和HCl分子散射总截面的计算

利用光学势方法计算了能量在１０ｅＶ—１０００ｅＶ范围内电子被Ｈ、Ｆ和Ｃｌ原子散射的总截面，并与已有的实验结果和理论计算进行了比较；又利用可加性规则（ａｄｄｉｔｉｖｉｔｙｒｕｌｅ）计算得到了电子被ＨＦ和ＨＣｌ分子散射的总截面。

A=40～60质量区的中子光学势及色散关系分析

本文评述了A=40～60质量区的光学模型,分析并研究了全截面随光学势参数变化的灵敏性。各种势参数的比较分析表明,虽然在较高能区许多组势参数都能精确地符合全截面实验数据,但在低能区所有计算结果都明显高于实验值。利用包括了色散项的光学模型对^(40)Ca的中子散射作了自洽分析,能够消除低能区全截面的反常。

10～3000 eV下电子被分子N_2O、NO_2及CO_2散射总截面的计算

考虑到靶分子的不充分透明性和原子间电子云的重叠，提出了修正的可加性规则并用于计算分子N2O、NO2及CO2的散射的总截面．计算的能量范围为10～3000eV，并将计算结果与已有的实验结果和理论计算进行了比较．

电子散射可加性规则的修正模型

文章提出了一个可加性规则的半经验公式,该方法简单有效,对于电子散射总截面的计算有一定研究价值。

电子散射可加性规则的几何模型(英文)

本文提出了一个可加性规则的半经验公式,该方法简单有效,对于电子散射总截面的计算有一定研究价值。