Total ionization cross section of cyclic organic molecules

摘要

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/omega B97X) 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.