Transport and dissociation of neon dimer cations in neon gas: a joint dynamical and Monte Carlo modeling

Abstract

A hybrid dynamical method based on the classical treatment of nuclei and the quantum treatment of electrons was used to calculate momentum transfer and dissociation cross-sections for collisions of neon dimer cations with neon atoms. For the inclusion of nuclear quantum effects, a semi-empirical factor was introduced to correct the hybrid momentum transfer cross-sections at low collision energies. Both uncorrected and quantum corrected hybrid cross-sections were. used to calculate the Ne+2 mobility, and longitudinal and transverse characteristic diffusion energies over a wide range of the reduced electric field. Furthermore, the. Ne+2 dissociation rate constant was calculated and compared to measured data. In addition, an approximate inverse method based on an effective isotropic interaction potential was also. used to calculate the momentum transfer cross-sections and related transport data.