Time-dependent reactive scattering for the system H- + D2 <--> HD + D- and comparison with H- + H2 <--> H2 + H-.
This work presents results of quantum mechanical calculations of reaction probabilities for the ion-neutral molecule collisions H- + D2 <--> HD + D-. Time-dependent wave packet propagations for total angular momentum J not equal to 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.
Morari
Cristian
C
Theoretische Chemie, Universität Siegen, D-57068 Siegen, Germany.
Jaquet
Ralph
R