title: Transport properties for systems with deep potential wells: H + O2.
abstract: Transport properties for collisions of the oxygen molecule with hydrogen atoms are computed by means of quantum scattering calculations. Because two potential energy surfaces (PESs) arise from the interaction of H(2S) with O2(X3Σg+), namely 2A″ and 4A″, collision integrals were computed using both PESs and then averaged with weighting by their respective spin multiplicities. A PES for the 4A″ state was computed for the interaction of O2, frozen at its equilibrium internuclear separation, with a hydrogen atom, using a coupled-cluster method that includes all single and double excitations as well as perturbative contributions of connected triple excitation. A PES of similar quality was taken from Kłos et al. [J. Chem. Phys.2008, 129, 064306] for the 2A″ state. Because the 2A″ state correlates with the deep HO2(X̃2A″) well, statistical capture boundary conditions [Rackham et al., J. Chem. Phys.2003, 119, 12895] were applied to compute the S matrix, and then the transport properties, for this state.
authors.affiliation: Department of Chemistry, The Johns Hopkins University , Baltimore, Maryland 21218-2685, United States.
authors.forename: Paul J
authors.initials: PJ
authors.lastname: Dagdigian
authors.forename: Millard H
authors.initials: MH
authors.lastname: Alexander