Vibrational, non-adiabatic and isotopic effects in the dynamics of the H₂ + H₂⁺ → H₃⁺ + H reaction: application to plasma modelling

The title reaction is studied using a quasi-classical trajectory method for collision energies between 0.1 meV and 10 eV, considering the vibrational excitation of H$_2^+$ reactant. A new potential energy surface developed based on Neural Network many body correction triatomics-in-molecules potential, which significantly improves accuracy up to 17 higher than in other previous fits.The effect fit non-adiabatic transitions dynamics are analyzed detail.The cross section above 1 eV increases with increasing H$_2^+$($v'$), values $v'$=6. total (including double fragmentation channel) obtained $v'$=6 matches experimental results by Savic, Schlemmer Gerlich [Chem. Phys. Chem. 21 (13), 1429.1435(2020)]. differences among several setups, showing sections scattered/dispersed over rather wide interval, can be explained excitations formation reactants. On contrary, below determined long range behavior do not depend strongly state H$_2^+$. In addition this study, calculated used plasma model compared results. We conclude that efficiency H$_3^+$ affected used.