Quantum dynamics calculations for O+ + H2 (vi = 0, ji = 0) → OH+ + H ion–molecule reaction on a new potential energy surface

Abstract

The quantum dynamics calculations of O+ + H2 (vi = 0, ji = 0) → OH+ + H reaction have been performed using a Chebyshev wave packet method on a new potential energy surface constructed by Song et al. [Y.Z. Song et al., Chin. Phys. B 24, 063101 (2015)]. The reaction probabilities of partial wave J = 0–80 are calculated explicitly with the centrifugal sudden (CS) and Coriolis coupling (CC) calculations. The comparison between the CC and the corresponding CS results indicates that neglecting the Coriolis coupling will lead to the underestimation of the reaction probability. The comparison of theoretical integral cross sections (ICS) with the experimental results in the collision energy range of 0.0–1.0 eV indicates that the calculated values in this work agree well with the experimental data and other theoretical results, showing the reasonability of PES and dynamic calculations. The obtained ICSs are used to calculate the rate constants in the temperature range of 0–2000 K, and the results at room temperature reasonably agree with the experimental data.