Mutual neutralization in collisions of Li+ and F−

•Quantum mechanical ab inito study of Li+ and F− mutual neutralization.•Dependence of avoided crossing on level of structure calculation.•Total cross sections calculated quantum mechanically and semi-classically agrees.•Forward scattering dominates.•Cross section is five times larger than previous result.

Mutual neutralization in collisions of Li+ and F− is driven by an avoided crossing between the two lowest 1Σ+ electronic states of the LiF system. These electronic states are computed using the multi-reference configuration interaction method. We investigate how the adiabatic potential energy curves and the non-adiabatic coupling element depend on the choice of the reference configurations as well as the basis set. Using diabatic states, the total and differential cross sections for mutual neutralization are computed.

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