title: Time-dependent reactive scattering for the system H- + D2 <--> HD + D- and comparison with H- + H2 <--> H2 + H-.
abstract: 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.
authors.affiliation: Theoretische Chemie, Universität Siegen, D-57068 Siegen, Germany.
authors.forename: Cristian
authors.initials: C
authors.lastname: Morari
authors.forename: Ralph
authors.initials: R
authors.lastname: Jaquet