Quantum and semi-classical collision cross-sections and transport data for a Kr+/Kr system

Abstract

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.