Electron impact partial ionization cross sections: R-Carvone, 2-Butanol, Imidazole, and 2-Nitroimidazole

Abstract

In this work, we theoretically calculate the electron impact partial and total ionization cross sections of R-carvone $(C_{10}H_{14}O)$, 2-butanol $(C_{4}H_{10}O)$, imidazole $(C_3H_4N_2)$ and 2-nitroimidazole $(C_3H_3N_3O_2)$. We have used the Binary Encounter Bethe (BEB) model to obtain the total electron impact ionization cross sections (TICS). The modified BEB method in combination with mass spectrum data of the molecules is used to calculate the PICS of the cationic fragments originating from the parent molecule. Our PICS data for R-carvone and 2-butanol are in good agreement with the experimental data for all the cation fragments along with the TICS data. For imidazole and 2-nitroimidazole, the estimates of the PICS are reported for the first time in the present study. We have found that both the modified BEB method and the mass spectrum dependence method work effectively to estimate PICS if we have the information about the appearance energies and mass spectrum data of the target under investigation.