Mutual neutralization in collisions of Li + with CN .

The mutual neutralization reaction in collisions of Li + with CN - is a promising candidate for rigorous multi-dimensional ab initio studies of atom-molecule charge transfer processes. The reaction is driven by the non-adiabatic interaction between the lowest two 1 A' electronic states at large Li-CN distances, resulting in a large cross section for mutual neutralization. As a first step, the relevant adiabatic potential energy surfaces and non-adiabatic interaction are computed ab initio , and the process is studied quantum mechanically using the vibrational sudden approximation, where the vibrational and rotational motions of the CN molecule are assumed to be frozen during the collision.