Analysis of the state-to-state dynamics mechanism of H + HBr (v=0,1, j=0) → H2 + Br reaction

The dynamics of the H + HBr( v = 0, 1, j = 0) -> H-2 + Br reaction was investigated in detail at the state-to-state level on a new ab initio potential energy surface (Y Kurosaki and T Takayanagi, private communication). A newly developed graphics processing unit (GPU)-accelerated time-dependent wave packet program was applied to calculate product vibrational state-resolved integral cross sections and differential cross sections for collision energies ranging from 0.05 eV to 1.4 eV. The reaction mechanism was also fully analyzed with respect to the structures of the differential cross sections. The state specific integral cross section and differential cross section of H + HBr(v = 0, j = 0) is remarkably different from that for H + HBr( v = 1, j = 0).