Quantum scattering calculations for the electronically nonadiabatic Br(2P1/2)+H2→HBr+H reaction

摘要: Three-dimensional quantum scattering calculations have been carried out for the electronically nonadiabatic Br(2P1/2)+H2→HBr+H reaction. The done using two methods: time-independent hyperspherical close-coupling formalism total angular momentum number J=0 and generalized R-matrix propagation method with negative-imaginary potentials which absorb reactive flux J⩾0, but employing coupled-states approximation J>0. (2×2) diabatic model, was originally developed by Truhlar co-workers, has employed in present calculations. results calculated methods agree very well those obtained indicating that our are numerically converged. Detailed analyses of probabilities show transitions from Br(2P1/2)+H2(ν) to Br(2P3/2)+H2(ν+1) effectively occur entrance region potential surface contribution elec...