Theoretical investigation of rotationally inelastic collisions of OH(X2Π) with hydrogen atoms

Abstract

State-to-state cross sections and rate coefficients for transitions between rotational/fine-structure levels of OH( X2Π) induced by collisions with atomic hydrogen are reported in this work. The scattering calculations take into account the full open-shell character of the OH + H system and include the four potential energy surfaces (1 A′, 1 A″, 3 A′, 3 A″) that correlate with the OH( X2Π) + H(2 S) asymptote. Three of these surfaces are repulsive, while the deep H2O well is present on one surface (1 A′). The OH + H potential energy curves calculated by Alexander et al. [J. Chem. Phys. 121, 5221 (2004)] are employed in this work. Time independent quantum scattering calculations were performed using the quantum statistical method of Rackham and co-workers [Chem. Phys. Lett. 343, 356 (2001)] because of the presence of the deep H2O well. The computed cross sections include contributions from direct scattering, as well formation and decay of a transient collision complex since the transient HO–H complex is expected to decay nonreactively. Rate coefficients for OH–H inelastic collisions are of interest for astrophysical applications.