Abstract

Various electron- impact cross sections of 1-1-C₂H₂F₂ molecule are reported in the energy range from 0.1 to 5000 eV using the cc-pVTZ basis set. The molecular wavefunctions of the target are obtained from the multi-center expansion of the Gaussian-type orbitals within a single determinant Hartree Fock self consistent field scheme. The elastic cross sections in the low energy range (below ionization threshold) are reported in different scattering models like static-exchange, static-exchange-polarization and close-coupling using the R-matrix approach. The resonances detected in these scattering models are comprehensively analysed. The computed shape resonances are in an excellent agreement with the experimental and theoretical values. In addition to elastic rate coefficients, we have also reported differential, momentum transfer and electronic excitation cross sections. The present elastic cross sections are in good accord with the other ab-initio calculations. However, the total cross sections obtained lie systematically above the experimental results. The Single Center Expansion (SCE) involving the use of local potentials is invoked to obtain differential, elastic and momentum transfer cross sections at energies beyond ionization threshold. The ionization cross sections are obtained using the Binary-Encounter-Bethe model. The total cross sections are obtained by incoherently summing the elastic and inelastic cross sections. The SCE based results and total cross sections are in good agreement with the experimental and theoretical results. The cross sections like elastic, momentum transfer and total obtained from two different approaches are found to match smoothly near ionization threshold thus helping in estimating the cross sections over a wide energy range.

Graphical abstract

中文翻译：

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1-1 C 2 H 2 F 2从0.1 eV到5 keV的电子散射研究

摘要

使用cc-pVTZ基组，报道了1--1-C ₂ H ₂ F ₂分子的各种电子冲击截面在0.1至5000 eV的能量范围内。从单个行列式Hartree Fock自洽场方案中高斯型轨道的多中心展开获得目标的分子波函数。在不同的散射模型中报告了低能量范围（低于电离阈值）中的弹性横截面，例如静态交换，静态交换极化和使用R的紧密耦合。-矩阵方法。对在这些散射模型中检测到的共振进行了综合分析。计算得到的形状共振与实验和理论值非常一致。除弹性率系数外，我们还报告了差分，动量传递和电子激发截面。当前的弹性横截面与其他从头算式非常吻合。然而，获得的总横截面系统地位于实验结果之上。调用涉及使用局部电势的单中心扩展（SCE），以在能量超过电离阈值时获得微分，弹性和动量传递横截面。电离截面使用Binary-Encounter-Bethe模型获得。总横截面是通过对弹性横截面和非弹性横截面进行非相干求和而获得的。基于SCE的结果和总横截面与实验和理论结果非常吻合。发现通过两种不同方法获得的横截面（如弹性，动量传递和总横截面）在电离阈值附近平滑匹配，从而有助于估算较宽的能量范围内的横截面。

图形概要