中高能电子被O2及CF4分子散射的微分截面、弹性积分截面及动量转移截面

利用可加性规则，使用Roothaan-Hartree-Fock波函数，采用由束缚原子概念修正过的复光 学势，在300—1000eV内若干个能量点处计算了电子被O₂及CF₄分子 散射的微分截面、 弹性积分截面及动量转移截面，并将计算结果与实验结果及其他理论计算结果进行了比较. 比较的结果表明，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，所得微分 散射截面的精度要比利用未修正的复光学势及可加性规则进行计算得到的结果准确得多；同 时，计算得到的弹性积分截面及动量转移截面也比较接近实验值.因此，在复光学势中采用 束缚原子概念可提高电子被分子散射的微分截面、弹性积分截面及动量转移截面的计算准确 度. 关键词： 电子散射 可加性规则 微分截面 弹性积分截面     

Elastic differential cross sections of electron scattering by CF_4 at intermediate energies

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Elastic differential cross sections of electron scattering by CF_4 at intermediate energies

The elastic differential cross sections(DCS)for electron scattering from CF 4 are calculated at six impact energies(in 100—700 eV)employing the independent atom model(IAM)with partial waves. The atoms are presented by a model complex optical potential which is composed of static, exchange, polarization, and absorption terms. The electron density function ρ(r) is obtained by a fitting procedue to the Dirac Hartree Fock Slater sef consistent data. Compared with available experimental data, the presen...     

Differential, elastic integral and moment transfer cross sections for electron scattering from N2 at intermediate- and high-energies

A complex optical model potential modified by incorporating the concept of bonded atom, with the overlapping effect of electron clouds between two atoms in a molecule taken into consideration, is firstly employed to calculate the differential cross sections, elastic integral cross sections, and moment transfer cross sections for electron scattering from molecular nitrogen over the energy range 300—1000eV by using additivity rule model at Hartree—Fock level. The bonded-atom concept is used in the study of the complex optical model potential composed of static, exchange, correlation polarization and absorption contributions. The calculated quantitative molecular differential cross sections, elastic integral cross sections, and moment transfer cross sections are compared with the experimental and theoretical ones wherever available, and they are found to be in good agreement with each other. It is shown that the additivity rule model together with the complex optical model potential modified by incorporating the concept of bonded atom is completely suitable for the calculations of differential cross section, elastic integral cross section and moment transfer cross section over the intermediate- and high-energy ranges.     

Electron scattering from molecule CH4 at 10－5000eV

Electron scattering from molecules in the intermediate-and high-energy range is investigated employing the developed semi-empirical formula for electron scattering from diatomic molecules. Total cross sections of e-CH_{4} scattering are obtained over an incident energy range of 10－5000eV. The results agree well with other available experimental and theoretical data. According to our formula, some quantitative information of single Yukawa potential are also obtained.     

中高能正电子被CO，HCl，NH3及SiH4散射的总截面

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(由静电势、极化势及吸收势三部分组成)，在30—3000eV内对正电子被CO，HCl，NH₃和SiH₄散射的总截面进行了计算，且将计算结果与实验结果及其他理论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，所得结果与实验结果的符合程度要比利用未被束缚原子概念修正的复光学势及可加性规则进行计算得到的结果好很多.因此，在复光学势中采用束缚原子概念可提高正电子被分子散射的总截面的计算准确度. 关键词： 正电子散射 可加性规则 束缚原子 总截面     

30-3000eV的正电子被O2、H2O及CH4散射的总截面计算

使用可加性规则，在Hartree-Fock水平上计算了30-3000eV的正电子被三个分子（O2、H2O及CH4）散射的总截面。计算正电子被三个分子散射的总截面时，首次使用了被束缚原子概念修正过的复光学势（这一复光学势考虑了分子中两个原子间的电子云重叠效应）。将正电子被这三个分子散射的总截面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30-3000eV内，文中的计算结果与实验结果及其它理论计算结果具有较好的一致性。因此，可加性规则与修正后的复光学势相结合，完全适用于正电子被分子散射的总截面的计算。     

中、高能电子被SO2分子散射的微分截面、动量转移截面及弹性积分截面

在考虑分子内成键原子间的电子云重叠效应的基础上, 提出了一种能够准确计算“中、高能电子-分子”散射的微分截面、动量转移截面及弹性积分截面的修正势方法. 利用可加性规则、使用Hartree-Fock波函数并采用被这一方法修正过的复光学势, 在100—1000eV内对电子被SO₂分子散射的微分截面、动量转移截面及弹性积分截面进行了计算, 并将计算结果与实验及其他理论结果进行比较. 结果表明, 利用这一修正过的复光学势及可加性规则获得的微分截面比利用未修正的复光学势及可加性规则得到的结果准 关键词： 可加性规则 微分截面 动量转移截面 电子散射     

He-HI复合物势能面及微分散射截面的理论研究

采用超分子单双迭代(包括非迭代三重激发)耦合簇理论CCSD(T)方法和由键函数3s3p2d1f组成的大基组, 计算得到了基态He-HI复合物相互作用的全程势能面. 该势能面上存在2个势阱, 分别对应于线性He-I-H和He-H-I构型, 势阱深度分别为4.473和2.996meV, He原子到HI分子质心的距离R分别为0.363和0.442nm. 使用Barker, Fisher和Watts提出的BFW势函数拟合计算得到的相互作用能数据, 获得了He原子与HI分子相互作用势的解析表达式. 在 关键词： He-HI复合物 势能面 微分散射截面     

10－5000 伏下电子被多原子分子CF4, CF3H, C2F4, C2F6, 及 C2H3F3散射总结面的计算

利用可加性规则和光学势方法计算了能量在10-5000 eV范围内电子被多原子分子CF4, CF3H, C2F4, C2F6, 及 C2H3F3的总结面，并与已有的实验结果和理论计算进行了比较，与这些结果符合得很好。对于CF4, CF3H, C2F4, C2F6, 及 C2H3F3在1000eV以上没有实验数据，本文对实验研究提供了对比和预测的数据。     

Scattering of e± from N2 in the energy range 1 eV–10 keV

The differential, integrated elastic, inelastic, total, momentum transfer, viscosity, and ionisation cross sections for electron and positron scattering from the homonuclear diatomic nitrogen molecule over an incident energy range of 1?eV–10?keV are calculated using the additivity rule. Dirac partial wave analysis is employed to calculate the cross sections of the constituent atoms of molecules, using a complex optical model potential (OPM). Comparison of our results of the additivity rule with the available experimental data and other theoretical predictions is presented. Our findings produce reasonable results in intermediate and high energies.     

用振动密耦合方法研究低能电子与N2分子碰撞的振动激发微分散射截面

采用振动密耦合方法,分别应用球高斯分布极化势和优于绝热极化势,及基于量子力学从头计算的静电、交换势,得到入射电子能量2.40eV时0→2和0→3的振动激发微分散射截面,与目前优秀的实验值比较,获得了满意的结果,并从理论上分析了整个计算过程中可能影响微分散射截面精度的主要物理因素. 关键词： 分子碰撞 微分散射截面 振动激发 相互作用势     

用振动密耦合方法研究低能电子与N2分子碰撞的振动激发微分散射截面

采用振动密耦合方法，分别应用球高斯分布极化势和优于绝热极化势，及基于量子力学从头计算的静电、交换势，得到入射电子能量2.40eV时0→2和0→3的振动激发微分散射截面，与目前优秀的实验值比较，获得了满意的结果，并从理论上分析了整个计算过程中可能影响微分散射截面精度的主要物理因素.     

Breit相互作用对类氦离子亚稳态1s2s 3S1电子碰撞激发截面的影响

利用新近发展的基于全相对论扭曲波方法研究电子-离子碰撞激发过程的计算程序,通过对Breit相互作用的考虑,计算了类氦等电子序列离子从亚稳态1s2s³S₁激发2s电子到n=2,3壳层的电子碰撞激发截面;研究了不同入射电子能量时Breit相互作用对碰撞激发截面的影响,进一步总结了沿等电子序列变化时,Breit相互作用对截面影响的一般规律.部分计算结果与实验结果进行了比较,得到了很好的一致性. 关键词： 全相对论扭曲波方法 Breit相互作用 电子碰撞激发截面     

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 C总交叉断面 电子散射 添加规则 原子分子碰撞 电子云total cross section, electrons scattering, additivity rule, atomic and molecular collisionProject supported by the National Natural Science Foundation of China (Grant No 10574039).2005-11-102005-11-102005-11-30A 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.     

中、高能电子被SO2分子散射的微分截面、动量转移截面及弹性积分截面

在考虑分子内成键原子间的电子云重叠效应的基础上,提出了一种能够准确计算“中、高能电子-分子”散射的微分截面、动量转移截面及弹性积分截面的修正势方法.利用可加性规则、使用Hartree-Fock波函数并采用被这一方法修正过的复光学势,在100—1000eV内对电子被SO2分子散射的微分截面、动量转移截面及弹性积分截面进行了计算,并将计算结果与实验及其他理论结果进行比较.结果表明,利用这一修正过的复光学势及可加性规则获得的微分截面比利用未修正的复光学势及可加性规则得到的结果准确得多,计算得到的动量转移截面及弹性积分截面在入射电子能量不低于200eV时也都比较接近实验值.     

Total cross sections for scattering of electrons from O2, H2O, H2, O3, CO and CO2 at 100－2000eV

A complex optical model potential rewritten by the concept of bonded atom, which considers the overlap of electron clouds, is employed to calculate the total cross sections for electron scattering from several simple molecules (O_2, H_2O, H_2, O_3, CO and CO_2) consisting of C, H and O atoms in an incident energy range of 100－2000eV by the use of the additivity rule at Hartree－Fock level. In the study, the complex optical potential composed of static, exchange, correlation polarization plus absorption contributions firstly uses the bonded-atom concept. The quantitative molecular total cross section results are compared with experimental data and with the other calculations wherever available and good agreement is obtained. It is shown that the additivity rule along with the complex optical model potential rewritten by the concept of bonded atom can be used successfully to calculate the total cross section of electron－molecule scattering above 100eV, whereas the rule together with the complex optical model potential not rewritten by the concept of bonded atom is only successfully used above 300－500eV. So, the introduction of the bonded-atom concept in the complex optical potential can improve the accuracy of the total cross section calculations.     

Total Cross Sections for Electron Scattering from CF4,CF3H,CF2H2,and CFH3 Molecules in Energy Range from 100 to 3000 eV

The additivity rule has been employed to calculate the total cross sections for electron scattering by CF4,CFaH, CF2H2, and CFH3 molecules over an incident energy range from 100 to 3000 eV. Compared with other calculations and experimental data for CF4, excellent agreement has been obtained. Above 1000 eV, there are no experimental data for CF3H, CF2H2, and CFH3, so the present results can provide comparison and prediction for experimental research.     

Total Cross Sections for Electron Scattering from CF4, CF3H,CF2H2, and CFH3 Molecules in Energy Range from 100 to 3000 eV

The additivity rule has been employed to calculate the total cross sections for electron scattering by CF4,CF3 H, CF2 H2, and CFH3 molecules over an incident energy range from 100 to 3000 e V. Compared with other calculations and experimental data for CF4, excellent agreement has been obtained. Above 1000 eV, there are no experimental data for CF3H, CF2H2, and CFH3, so the present results can provide comparison and prediction for experimental research.     

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100～5 000eV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,并指出了对复光学势进行进一步修正时应遵循的原则.