Resonant ion-pair formation in electron recombination with HF^+

TL;DR

This paper calculates the cross section for resonant ion-pair formation in electron recombination with HF^+ using a wave packet method, revealing significant increases due to electronic couplings and comparing results with experimental data.

Contribution

It introduces a diabatization procedure to include electronic couplings, significantly improving the accuracy of ion-pair formation cross section calculations.

Findings

Cross section increases by about two orders of magnitude with couplings.

Qualitative agreement with experimental measurements.

Oscillations in the cross section are analyzed.

Abstract

The cross section for resonant ion-pair formation in the collision of low-energy electrons with HF^+ is calculated by the solution of the time-dependent Schrodinger equation with multiple coupled states using a wave packet method. A diabatization procedure is proposed to obtain the electronic couplings between quasidiabatic potentials of ^1Sigma^+ symmetry for HF. By including these couplings between the neutral states, the cross section for ion-pair formation increases with about two orders of magnitude compared with the cross section for direct dissociation. Qualitative agreement with the measured cross section is obtained. The oscillations in the calculated cross section are analyzed. The cross section for ion-pair formation in electron recombination with DF^+ is calculated to determine the effect of isotopic substitution.