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 atomatom 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.

Krypton ion transport properties in krypton carrier gas have been calculated using various methods and two state-of-the-art sets of diatomic interaction potentials and compared to available experimental data. First, momentum transfer effective cross-sections have been calculated for Kr + /Kr collisions for the ion in either of two fine-structure states ( P 2 3 2 and P 2 1 2 ). A full quantum approach, semi-classical approximation, and a hybrid method (classical treatment of nuclei and quantum description of electrons) have been used. Then, an optimized Monte Carlo code has been employed to calculate the basic transport parameters (mobility and diffusion coefficients) of the Kr + ion in the carrier krypton gas. A thorough comparison of the calculated data with available experiments allowed the assessment of the reliability of the interaction models and methodologies to be used in further calculations. In addition, theoretical predictions are provided for these coefficients where they are not available from measurements.