Rotational Transitions in the N2 + Ion Induced by Collisions with Helium Atoms in Cold Helium Plasmas. A Quasiclassical Trajectory Study.

Cross-sections of state-to-state rotational transitions in electronically ground-state 14 N 2 + ${{\rm{N}}_2^ + }$ (X2 Σ g + ${{\Sigma }_{g}^{+}}$ ) ions induced by collisions with 4 He atoms have been calculated using a quasiclassical trajectory method and a set of artificial neural networks representing the N 2 + ${{\rm{N}}_2^ + }$ /He potential energy surface. The training points for the neural networks have been calculated at a MCSCF (multi-configuration self-consistent field)/aug-cc-pVQZ level. A broad range of the N 2 + ${{\rm{N}}_2^ + }$ /He collision energy has been considered ( E c o l l ≤ 100 ${{E}_{{\rm c}{\rm o}{\rm l}{\rm l}}\le 100}$  eV) and the efficiency of vibrational transitions in the N 2 + ${{\rm{N}}_2^ + }$ ion has also been analyzed. It has been found that vibrational transitions are negligible with respect to rotational transitions up to E c o l l ≈ 10 ${{E}_{{\rm c}{\rm o}{\rm l}{\rm l}}\approx 10}$  eV and that above this energy, both rotational and vibrational transitions in N 2 + ${{\rm{N}}_2^ + }$ are marginal in the N 2 + ${{\rm{N}}_2^ + }$ /He collisions.

Calculations of cross-sections, dissociation rate constants and transport coefficients of Xe2+ colliding with Xe.

A quantum formalism and classical treatment have been used for electrons and nuclei, respectively, in a hybrid method in order to study the dynamics of electronically ground-state ionic xenon dimer, Xe2+, in its parent gas. A semiempirical Diatomics In Molecules approach has been used to model the effective electronic Hamiltonian with different sets of input diatomic potentials (ionic and neutral). Non-reactive scattering and collision induced dissociation cross-sections have first been calculated and then injected in a Monte Carlo code for the simulations of the transport coefficients and dissociation rate constant calculated at ambient temperature and atmospheric pressure. Selected transport coefficients, such as Xe2+ mobility for which experimental measurements are available, have been compared to experimental results while transversal and longitudinal diffusion coefficients are compared to pseudo-experimental data obtained from inverse method calculations. Investigation of rotational-vibrational effects and the influence of different sets of ionic and neutral diatomic potentials have been studied.

First principles transport coefficients and reaction rates of Ar2(+) ions in argon for cold plasma jet modeling.

Momentum-transfer collision cross-sections and integral collision cross-sections for the collision-induced dissociation are calculated for collisions of ionized argon dimers with argon atoms using a nonadiabatic semiclassical method with the electronic Hamiltonian calculated on the fly via a diatomics-in-molecules semiempirical model as well as inverse-method modeling based on simple isotropic rigid-core potential. The collision cross-sections are then used in an optimized Monte Carlo code for evaluations of the Ar 2 (+) mobility in argon gas, longitudinal diffusion coefficient, and collision-induced dissociation rates. A thorough comparison of various theoretical calculations as well as with available experimental data on the Ar 2 (+) mobility and collision cross-sections is performed. Good agreement is found between both theoretical approaches and the experiment. Analysis of the role of inelastic processes in Ar 2 (+)/Ar collisions is also provided.