화학공학소재연구정보센터
Journal of Chemical Physics, Vol.113, No.17, 7158-7164, 2000
Quantum scattering calculations for the electronically nonadiabatic Br(P-2(1/2))+H-2 -> HBr+H reaction
Three-dimensional quantum scattering calculations have been carried out for the electronically nonadiabatic Br(P-2(1/2))+H-2--> HBr+H reaction. The calculations have been done using two methods: the time-independent hyperspherical close-coupling formalism for the total angular momentum quantum number J=0 and the generalized R-matrix propagation method with negative-imaginary potentials which absorb the reactive flux for J greater than or equal to0, but employing the coupled-states approximation for J >0. The (2x2) diabatic model, which was originally developed by Truhlar and co-workers, has been employed in the present calculations. The results calculated with the two methods agree very well with those obtained by Truhlar and co-workers, indicating that our results are numerically converged. Detailed analyses of the calculated probabilities show that the electronically nonadiabatic transitions from Br(P-2(1/2))+H-2(nu) to Br(P-2(3/2))+H-2(nu +1) effectively occur in the entrance region of the potential surface but that the contribution of the electronically nonadiabatic chemical reaction, Br(P-2(1/2))+H-2(nu)--> HBr+H, is small.