Ortho-Para Conversion for H+ + H2 Collision in Low Temperature: A Fully Close-Coupled Time-Dependent Wave Packet Study

The collision-induced rate coefficients of ortho-para conversion for the H+ + H-2 reaction provide accurate information to probe the lifetime of cold environments in interstellar media. Rotationally resolved reaction probabilities are calculated at the low collision energy regime (0 < E-col <= 0.3 eV) by employing the coupled three-dimensional (3D) time-dependent wave packet (TDWP) formalism in hyperspherical coordinates on a recently constructed ab initio ground adiabatic potential energy surface of H-3(+) [J. Chem. Phys.2014, 141, 204306] for the process H+ + H-2 (v = 0, j = 0-5) -> H+ + H-2 (v ' = 0, j '). Cross-sections are then computed from the converged reaction probabilities as a function of total angular momentum (J) over the same energy regime and subsequently employed to obtain the rate constants for the ortho-to-para (O-P) and para-to-ortho (P-O) conversions and their ratio. The ratio of ortho-para conversion shows (a) appropriate convergence with the inclusion of a higher number of initial rotational states as well as a reasonable agreement with the results from a quantum statistical method and (b) a peak at lower temperature that could be due to the available collision energy for transitions involving lower rotational states (j = 0 -> j ' = 1).