Total ionization cross section of cyclic organic molecules

Dhanoj Gupta; Heechol Choi; Suvam Singh; Paresh Modak; Bobby Antony; Deuk-Chul Kwon; Mi-Young Song; Jung-Sik Yoon

doi:10.1063/1.5081841

Total ionization cross section of cyclic organic molecules

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

Authors

Dhanoj Gupta¹, Heechol Choi¹, Suvam Singh², Paresh Modak², Bobby Antony², Deuk-Chul Kwon¹, Mi-Young Song¹, Jung-Sik Yoon¹

Affiliations

¹ Plasma Technology Research Center, National Fusion Research Institute, 37 Dongjangsan-ro, Gunsan, Jeollabuk-do 54004, South Korea.
² Atomic and Molecular Physics Laboratory, Department of Applied Physics, Indian School of Mines, Indian Institute of Technology, Dhanbad, India.

PMID: 30769993
DOI: 10.1063/1.5081841

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_ion) for cyclic organic molecules from ionization threshold to 5 keV for which there is a paucity of data in the literature. The Q_ion calculated with the (BEB/ωB97X) combination is found to give good agreement with the experimental results, the CSP-ic method, and the Q_ion calculated from Irikura orbital energies. The Q_ion 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_ion,max) with polarizability is studied. A linear relationship is observed between these quantities indicating the consistency and reliability of the present Q_ion data. The targets studied are important for industrial applications, radiation biology, and astrophysics.