Cross-sections, transport coefficients and dissociation rate constants for Kr-2(+) molecular ion interacting with Kr

Abstract

A hybrid method based on quantum mechanical formalism for electrons and a classical treatment for nuclei was used to study the dynamics of electronically ground state krypton dimer in collision with its parent gas. Two sets of collision cross-sections, namely non-reactive scattering and collision induced dissociation, were calculated from this method by using different sets of atom-atom interaction potentials (neutral-neutral, ion-neutral). These cross-sections were injected in Monte Carlo simulations for the determination of Kr-2(+) mobility, diffusion and dissociation rate constant. It is noteworthy that we also used an inverse method based on JWKB approximation to calculate a global momentum transfer collision cross-section without discerning the inelastic processes as dissociation. Thus, the transport coefficients obtained are also in a pretty good agreement with experimental data. All Monte Carlo simulations were performed at ambient pressure and temperature over a broad range of reduced electric field. Moreover, effects of Kr-2(+) rovibronic excitations were also studied thoroughly in order to improve correlation between theoretical mobility calculations and experimental data available in the literature.