Journal of Physical Chemistry A, Vol.109, No.15, 3396-3404, 2005
Time-dependent reactive scattering for the system H-+D-2 <-> HD+D- and comparison with H-+H-2 <-> H-2+H-
This work presents results of quantum mechanical calculations of reaction probabilities for the ion-neutral molecule collisions H- + D-2 <-> HD + D-. Time-dependent wave packet propagations for total angular momentum J not equal 0, including the full Coriolis coupling, are performed. The calculated state-to-state reaction probabilities using product Jacobi coordinates are compared with energy-resolved reaction probabilities calculated with the flux-operator using reactant Jacobi coordinates and with time-independent calculations. Differences between nearly converged integral cross sections and those using the J-shifting method and centrifugal sudden approximation and comparison with experimental results will be presented.