화학공학소재연구정보센터
Journal of Chemical Physics, Vol.103, No.7, 2482-2494, 1995
A Wave-Packet - Propagation Study of Inelastic and Reactive F+d-2 Scattering
We compute the rotationally resolved differential cross sections for F(P-2(3/2)) + D-2(v = 0,j) inelastic scattering as well as opacity functions for D-2 rotational excitation and the reaction F+D-2-->D+DF. Two values of the collision energy (89.7 and 187 meV) and two initial D-2 rotational states j = 0 and j = 1) are probed. Four calculation techniques have been compared : the quasiclassical trajectory approach and the Wigner method on the ground state (1(2)A’) surface, wave packet propagation (with the D-2 vibrational degree of freedom treated quantum mechanically) on the 1(2)A’ surface, and wave packet propagation on the two coupled surfaces 1(2)A’ and 2(2)A’. The effect of the nonadiabatic spin-orbit coupling on the nonreactive F+D-2 scattering is almost negligible, whereas the reaction cross sections in the two-surface wave packet propagation treatment are considerably smaller than those in the calculations taking into account the ground state surface only.