Inelastic Scattering Matrix Elements for the Collision B(2P1/2) + H2(j) --> B(2P3/2) + H2(j').
AIR FORCE INST OF TECH WRIGHT-PATTERSONAFB OH SCHOOL OF ENGINEERING
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Initial efforts to characterize the scattering dynamics of B H2 focus on computing scattering matrix elements for the fine structure transition B 2P12 -- B 2P32 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 2P12 and B 2P32 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.
- Atomic and Molecular Physics and Spectroscopy
- Rocket Propellants