Dynamical calculations of O(3P) + OH(2Π) reaction on the CHIPR potential energy surface using the fully coupled time-dependent wave-packet approach in hyperspherical coordinates

Abstract

We have carried out quantum dynamics calculations for the O + OH → H + O₂ reaction on the CHIPR [A. J. C. Varandas, J. Chem. Phys., 2013, 138, 134117] potential energy surface (PES) for ground state HO₂ using the fully coupled 3D time-dependent wavepacket formalism [S. Adhikari and A. J. C. Varandas, Comput. Phys. Commun., 2013, 184, 270] in hyperspherical coordinates. Reaction probabilities for J > 0 are calculated for different initial rotational states of the OH radical (v = 0; j = 0, 1). State-to-state as well as total integral cross sections and rate-coefficients are evaluated and compared with previous theoretical calculations and available experimental studies. Using the rate constant for the forward (hereinafter considered to be H + O₂ → O + OH) and backward (O + OH → H + O₂) reactions of this reactive system, the equilibrium constant of the reversible process [H + O₂ ⇌ O + OH] is calculated as a function of temperature and compared with previous experimental measurements.