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Positron-induced scattering of acetone from 0.1 eV to 5 keV
Journal of Physics B: Atomic, Molecular and Optical Physics ( IF 1.5 ) Pub Date : 2021-04-22 , DOI: 10.1088/1361-6455/abea4a
Vardaan Sahgal 1 , Anand Bharadvaja 1 , Kasturi Lal Baluja 2
Affiliation  

Positron impact scattering cross-sections (CS) like elastic differential, integral and momentum transfer of acetone are reported in the energy range from 0.1 eV to a few keV using a cc-pVTZ basis set within single centre expansion formalism. The optimized molecular wavefunction of the target was obtained from the multi-center expansion of the Gaussian-type orbitals within a Hartree–Fock self consistent field scheme. Two different models were used to account for the long-range effects arising due to the polar nature of the target. Both the models gave overlapping ‘correction’ CS. The Born corrected elastic CS exhibit a good agreement with existing experimental results and ab initio theoretical results. The inelastic CS like positron impact excitation and ionization are also computed. The total CSs obtained by summing elastic and inelastic CS are in excellent agreement with the ‘forward angle corrected’ experimental results over the majority of the energy range. The deviations in the energy range of 3–7eV are due to the exclusion of the positronium formation channel from the computation. A brief observation is also made about the impact of the Born closure scheme.



中文翻译:

丙酮从 0.1 eV 到 5 keV 的正电子诱导散射

正电子碰撞散射截面 (CS),如丙酮的弹性微分、积分和动量传递,在 0.1 eV 到几 keV 的能量范围内使用单中心膨胀形式中的 cc-pVTZ 基组进行报告。目标的优化分子波函数是从 Hartree-Fock 自洽场方案内高斯型轨道的多中心展开获得的。使用两种不同的模型来解释由于目标的极地性质而产生的远距离影响。两种模型都给出了重叠的“校正”CS。Born 修正弹性 CS 与现有实验结果和ab initio表现出良好的一致性理论结果。还计算了非弹性 CS,如正电子碰撞激发和电离。通过将弹性和非弹性 CS 相加获得的总 CS 与在大部分能量范围内的“前向角校正”实验结果非常一致。3-7eV 能量范围的偏差是由于从计算中排除了正电子形成通道。还对 Born 关闭方案的影响进行了简要观察。

更新日期:2021-04-22
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