Cross-sections, transport coefficients and dissociation rate constants for 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 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 rovibronic excitations were also studied thoroughly in order to improve correlation between theoretical mobility calculations and experimental data available in the literature.