环状有机分子的总电离截面。

Total ionization cross section of cyclic organic molecules.

机构信息

Plasma Technology Research Center, National Fusion Research Institute, 37 Dongjangsan-ro, Gunsan, Jeollabuk-do 54004, South Korea.

Atomic and Molecular Physics Laboratory, Department of Applied Physics, Indian School of Mines, Indian Institute of Technology, Dhanbad, India.

出版信息

J Chem Phys. 2019 Feb 14;150(6):064313. doi: 10.1063/1.5081841.

DOI:10.1063/1.5081841

PMID:30769993

Abstract

Two independent methods, namely, Binary-encounter Bethe (BEB) and complex scattering potential-ionization contribution (CSP-ic) methods, are employed to calculate the total ionization cross section (Q) for cyclic organic molecules from ionization threshold to 5 keV for which there is a paucity of data in the literature. The Q calculated with the (BEB/ωB97X) combination is found to give good agreement with the experimental results, the CSP-ic method, and the Q calculated from Irikura orbital energies. The Q for most of the targets are calculated for the first time over such a wide energy range. Hence, to check the consistency and reliability of the present data, we have also computed the static polarizability for all the targets and the variation of maximum ionization cross section (Q) with polarizability is studied. A linear relationship is observed between these quantities indicating the consistency and reliability of the present Q data. The targets studied are important for industrial applications, radiation biology, and astrophysics.

摘要

采用两种独立的方法，即二进制遭遇 Bethe（BEB）和复杂散射势能-离化贡献（CSP-ic）方法，从电离阈值到 5 keV 计算了环状有机分子的总离化截面（Q），对于这些分子，文献中数据很少。发现（BEB/ωB97X）组合计算的 Q 与实验结果、CSP-ic 方法和 Irikura 轨道能量计算的 Q 吻合较好。大多数目标的 Q 都是在如此宽的能量范围内首次计算的。因此，为了检查本数据的一致性和可靠性，我们还计算了所有目标的静态极化率，并研究了最大离化截面（Q）随极化率的变化。这些量之间存在线性关系，表明本 Q 数据的一致性和可靠性。所研究的目标对于工业应用、辐射生物学和天体物理学很重要。