Total and state-selective electron capture cross sections for C³⁺+H collisions

Abstract

Abstract. Electron capture cross sections in collisions of C 3+ ions with atomic hydrogen have been studied using the close-coupling two-centre atomic orbital (AO) expansion method by treating the collision system in a quasi-two-electron model. Total electron capture cross sections to the dominant individual singlet and triplet excited states are calculated over the energy range 0.1-50 keV amu −1 . The results are compared with existing experimental data and with theoretical calculations based on the molecular orbital (MO) expansion method. It is found that our AO results are in general agreement with the MO results of Errea et al (1991 J. Phys. B: At. Mol. Opt. Phys. 24 4061) and with experiments but that discrepancies still exist in the details.

Charge transfer in collisions of the effectively-one-electron isocharged ions Si3+,C3+, andGuevara1, Teixeira2, Hall3 et al. 2011Phys. Rev. A102100View full textAdd to dashboardCite

“…Comparison of the present result with the other theoretical data shows good agreement with Errea et al [8] at intermediate energies and with Tseng and Lin [7] at larger energies. The Errea et al [8] calculations are based on the molecular-orbital expansion method in the impact parameter formalism that employs classical, straight-line trajectories for the nuclei.…”

“…They can also have different orbital parts and evolve differently in time as well. The HF SCF orbitals used in this analysis are [24,25], and the theoretical results of Errea et al [8], Tseng and Lin [7], Bienstock et al [26], and Heil et al [27] are also shown. molecular orbitals of the ion-hydrogen molecule combined when the nuclei are close together and asymptotically become the 3p orbitals of the Si 2+ ion.…”

“…Most of the theoretical work treating collisions of dressed ions having few electrons outside a closed shell or subshell with hydrogen atoms uses a parametric model potential to account for the effect of the core electrons [5][6][7][8]. This suitably allows the problem to be reduced to an effective one-or two-electron process.…”

“…This suitably allows the problem to be reduced to an effective one-or two-electron process. Some methods use a full quantum-mechanical treatment of the nuclear motion [5,6], others use a semiclassical treatment with straight-line trajectories for the nuclei [7,8].…”

Uncertainty estimates for theoretical atomic and molecular data

“…This is supported by the close agreement of the calculations of refs. [226,228] with each other and, where available, with experimental data as well. Overall, figure 15 illustrates nicely that an uncertainty estimate for a complicated collision problem should use the input from several calculations based on different theoretical methods.…”