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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 ( 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 with 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.
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Hinweis: Dieser Artikel kann nur an eine deutsche Lieferadresse ausgeliefert werden.