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| - Time-Dependent Wave Packet Studies on the Cl + HCl Hydrogen Exchange Reaction
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| Abstract
| - The initiation of the hydrogen exchange reaction Cl(2P) + HCl → ClH + Cl(2P) by excitation of the HClmolecular stretch to v = 2 is studied for total angular momentum quantum number J = 1/2 and both even andodd parity. The calculations were performed using a time-dependent propagation from an initial quasi-boundstate and employed all three relevant potential energy surfaces and the nonadiabatic couplings between them.Coriolis and spin−orbit coupling were also taken into account. The electronic and HCl rotational distributionsof the products in both dissociation channels are analyzed, and the results are interpreted using features ofthe potential energy surfaces.
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