He2+-He charge transfer collisions using a 27-state close-coupled calculation with a diabatic molecular basis

TL;DR

This study enhances the understanding of He2+-He charge transfer collisions by expanding the molecular basis set to 27 states and analyzing the impact of electron translation factors on cross-section calculations, suggesting a new benchmark approach.

Contribution

The paper introduces a larger 27-state close-coupled calculation with a diabatic basis, demonstrating good agreement with experiments without electron translation factors at certain energies.

Findings

Quantitative cross-sections align with experiments up to 1.1 a.u. velocity.

Extended basis set includes excited orbitals up to 3s and 3p.

Potential for benchmark calculations with proper ETF inclusion.

Abstract

A comparative study of two earlier three-state and fifteen-state [Chaudhuri et al., Pramana- J. Phys., 43, 175 (1994); ibid., Phys. Rev. A, 52, 1137 (1995)] close-coupled treatments of He2+-He single and double charge transfer collisions is made in this paper with a larger, 27-state close-coupled calculation. The calculations have been done using the diabatic molecular basis set used in the earlier work extended by adding excited orbitals leading to higher excitation channels up to 3s and 3p. For such molecular basis functions that go to the correct separated-atom limits used in this work, the present results show that without the inclusion of the electron translation factors (ETFs) the quantitative cross-section calculations up to velocity ~1.1 a.u. (~30 keV/amu) are in good agreement with both experiment and other calculations. This suggests that if ETFs are properly incorporated into the charge transfer collision studies at low energies this diabatic molecular basis can be used for benchmark calculations. With the aid of the Wannier's picture of the ground state correlations, a combined detailed analysis and comparison has been carried out to find a connection with the dynamic two-electron correlation picture in charge transfer collision processes which involve sequential/simultaneous two-electron exchange. If ETFs are included, the model approach of the present work may open up opportunities to investigate dynamic two-electron correlation effect in charge transfer ion-atom collision processes with benchmark accuracy. PACS codes: 34.70.+e, 34.20.-b