3D time-dependent wave-packet approach in hyperspherical coordinates for the H + O2 reaction on the CHIPR and DMBE IV potential energy surfaces

Abstract

We perform quantum dynamics calculations for the reaction H + O₂ → O + OH on the ground-state potential energy surfaces CHIPR [Varandas, J. Chem. Phys., 2013, 138, 134117] and DMBE IV [Pastrana et al., J. Phys. Chem. 1990, 94, 8073] using a three-dimensional time-dependent wave packet formalism based on hyperspherical coordinates. Initial rovibrational state [O₂(v = 0–4, j = 1–5)] dependent reaction probabilities are calculated for the case J = 0. The J-shifting scheme is employed to estimate initial state selected integral cross-sections as well as thermal rate coefficients, which is verified using a realistic extrapolation scheme. The calculated total and state-to-state rate coefficients are compared with the findings of recent experimental studies and previous theoretical calculations.