Collisioninduced rotational excitation in N _{2}^{+} ( ^{2} _{Σ}^{g +} , v = 0 )  Ar : Comparison of computations and experiment
Abstract
The collisional dynamics of N _{2}^{+} ( ^{2} _{Σ}^{g +} ) cations with Ar atoms is studied using quasiclassical simulations. N _{2}^{+} Ar is a proxy to study cooling of molecular ions and interesting in its own right for moleculetoatom charge transfer reactions. An accurate potential energy surface (PES) is constructed from a reproducing kernel Hilbert space (RKHS) interpolation based on highlevel ab initio data. The global PES including the asymptotics is fully treated within the realm of RKHS. From several ten thousand trajectories, the final state distribution of the rotational quantum number of N _{2}^{+} after collision with Ar is determined. Contrary to the interpretation of previous experiments which indicate that up to 98% of collisions are elastic and conserve the quantum state, the present simulations find a considerably larger number of inelastic collisions which supports more recent findings.
 Publication:

Journal of Chemical Physics
 Pub Date:
 June 2016
 DOI:
 10.1063/1.4951697
 Bibcode:
 2016JChPh.144v4307U