Towards an ab initio description of the charge transfer between a proton and a lithium fluoride surface: A quantum chemistry approach

We study the non-adiabatic charge transfer dynamics during the collision of a slow proton with a lithium fluoride surface employing a quantum-chemistry based dynamics approach. The surface is modeled by an Li5F1 + H+ cluster embedded in a large matrix of point charges. Going beyond the adiabatic (or Born–Oppenheimer) approximation, we apply multi-reference configuration-interaction methods that allow for the calculation of ground and excited states of the embedded cluster as well as of the non-adiabatic couplings between them. This information serves as input for the determination of the neutralization probability of a proton scattered off a LiF surface using Tully’s semi-classical surface hopping algorithm.