Inelastic Scattering Matrix Elements for the Collision B(2P1/2) + H2(j) --> B(2P3/2) + H2(j')

摘要

Initial efforts to characterize the scattering dynamics of B + H2 focus on computing scattering matrix elements for the fine structure transition B (2P1/2) --> B (2P3/2) in collisions with H2, allowing for rotational excitation. Using a new application of the time dependent Channel Packet Method (CPM), reactant and product wave packets are prepared in the asymptotic limit on the B (2P1/2) and B (2P3/2) surfaces. They are propagated using the split operator method together wit a unitary transformation between the diabatic and adiabatic representations. Scattering matrix elements are computed from the Fourier transform of the correlation function between the evolving wave packets. These computations directly support the Air Force Office of Scientific Research (AFOSR) Molecular Dynamics program and the Air Force Research Laboratory (AFRL) High Energy Density Matter (HEDM) program. In particular, the CPM is well suited to handle non-adiabatic molecular reaction dynamics on multiple potential energy surfaces, as encountered in the dynamics of a wide variety of molecular systems, including B + H2. Further motivation for investigating the specific dynamics of B + H2 stems from the potential application of solid molecular hydrogen, doped with boron atoms, as a high energy rocket propellant.