Positron-induced scattering of acetone from 0.1 eV to 5 keV

Abstract

Positron impact scattering cross-sections (CS) like elastic differential, integral and momentum transfer of acetone are reported in the energy range from 0.1 eV to a few keV using a cc-pVTZ basis set within single centre expansion formalism. The optimized molecular wavefunction of the target was obtained from the multi-center expansion of the Gaussian-type orbitals within a Hartree–Fock self consistent field scheme. Two different models were used to account for the long-range effects arising due to the polar nature of the target. Both the models gave overlapping ‘correction’ CS. The Born corrected elastic CS exhibit a good agreement with existing experimental results and ab initio theoretical results. The inelastic CS like positron impact excitation and ionization are also computed. The total CSs obtained by summing elastic and inelastic CS are in excellent agreement with the ‘forward angle corrected’ experimental results over the majority of the energy range. The deviations in the energy range of 3–7 eV are due to the exclusion of the positronium formation channel from the computation. A brief observation is also made about the impact of the Born closure scheme.