Meetu Luthra

The positron impact cross-sections of pyrimidine molecules are reported from 1 eV to 5000 eV. These cross-sections include differential elastic, integral elastic, and direct ionisation. The elastic cross-sections are computed using the single-centre expansion scheme whereas the direct ionisation cross-sections are obtained using the binary-encounter-Bethe formula. The integral and differential cross-sections exhibit consistency with the experimental and other theoretical results. The direct ionisation cross-sections, which are reported for the first time, are compared with the experimental inelastic cross-sections (the sum of excitation and ionisation) to assess the trends in theoretically computed ionisation cross-sections and with the corresponding results for the electrons. The incoherently summed elastic and ionisation cross-sections match very well with the total cross-sections after 40 eV indicating the minimal impact of the positronium formation and electronic excitation processes. Based on this study, we recommend that the experimental data of the inelastic cross-sections reported by Palihawadana et al. be revisited.

The ionization data of a neutral molecule are crucial to model the energy deposition and dissociative ionization process. We study theoretically the electron impact ionization process and report on the dissociative ionization cross sections of the tungsten hexafluoride cations invoking the modified-binary-encounter-Bethe model. In this model, the binary-encounter-Bethe model is modified by applying the transformation to the binding energies of the molecular orbitals and then normalizing the partial ionization cross sections of the cations using the branching ratios. The normalization is performed at a particular energy and ensures that the branching ratios of different fragments are summed to unity. The model yielded satisfactory results for both the singly and doubly ionized ions. The approach validates the results of Basner et al. The advantages and limitations of this model are also discussed. This work corroborates the importance of mass spectrometry data in the proper understanding of the ionization process.

Understanding the interactions of electrons with molecules in plasma is of vital importance from both academic and technological points of view. Reliable electron collision data is required to model the electron and ion components of low-temperature and nonequilibrium plasmas. Various electron impact cross sections such as the differential, integral, momentum transfer, partial and total ionizations are reported for tetraethyl silicate (TEOS), a plasma-relevant molecule in the energy range between the ionization threshold and 5 keV. The elastic (differential, integral and momentum transfer) cross sections are obtained by invoking the molecular approach and local potential approximation within the single center expansion formalism. The dissociative ionization cross sections are reported within the binary encounter Bethe (BEB) model formalism. The elastic and ionization cross sections are summed incoherently to estimate total cross sections. A good agreement is observed between the present results and others that are available. This work validates the efficacy of the modified BEB model in computing the partial ionization cross sections.

The electron impact partial ionization cross-sections of molecules such as methane, water and nitromethane are computed using a modified form of the binary encounter Bethe (BEB) formula. The modified form of the BEB model works on rescaling the molecular binding energies of the orbitals and the scaling of cross-sections using the electron ionization mass spectrometry data. The computed partial ionization cross-sections are consistent with the recommended data and are better than several experimental and theoretical results. The summed partial ionization cross-sections of different fragments also agree with the total ionization cross-sections obtained from BEB and the experimental data. This work highlights the utility of mass spectrometry in the modeling and interpretation of the ionization cross-section data. The limitations and the advantages of the modified form of the BEB model are also discussed.

In the present work, we assess the effectiveness of singly differential cross sections (SDCS) due to electron-impact ionization by invoking the binary-encounter-Bethe (BEB) model on various atomic and molecular targets. The computed results were compared with the experimental and theoretical data. A good agreement was observed between the present and the available results. This agreement improves as the incident energy of the projectile increases. The model can be applied to compute the SDCS for the ions produced due to the electron-impact dissociative ionization process and the average energy due to the secondary electrons. Both these quantities are of interest in plasma processing and radiation physics.