화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.110, No.18, 5978-5981, 2006
Time-dependent wave packet studies on the Cl plus HCl hydrogen exchange reaction
The initiation of the hydrogen exchange reaction Cl(P-2) + HCl -> ClH + Cl(P-2) by excitation of the HCl molecular stretch to v = 2 is studied for total angular momentum quantum number J = 1/2 and both even and odd parity. The calculations were performed using a time-dependent propagation from an initial quasi-bound state 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 distributions of the products in both dissociation channels are analyzed, and the results are interpreted using features of the potential energy surfaces.