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- W2956132834 abstract "The energy disposal in the O(3P)+HCl(v=2, j=1,6,9)→OH(v′,j′)+Cl reaction is analyzed using the results of fairly extensive quasiclassical trajectory (QCT) calculations on a realistic potential energy surface for the 3A″ state of this system. These results are compared to the experimental observations of Zhang et al. [R. Zhang, W. J. van der Zande, M. J. Bronikowski, and R. N. Zare, J. Chem. Phys. 94, 2704 (1991)]. The experimental and QCT product rotational distributions in the OH (v′=1) manifold, P1(j′), are shown to be very similar in shape, but not magnitude, to the purely statistical “prior” distribution. On the other hand, the rotational distributions in the ground vibrational state of OH, P0(j′), show significant deviations from prior distributions. A careful examination of several reactive trajectories suggests that (a) a direct abstraction mechanism is responsible populating the v′=1 states, (b) secondary encounters with RHCl⩽RHCl‡ and θOHCl>100° are responsible for populating the v′=0, j′⩾11 states, and (c) secondary encounters with RHCl⩾RHCl‡ and θOHCl⩽100° may be responsible for populating the v′=0, j′<11 states. The last observation raises the speculative but intriguing possibility that the state v′=0, j′=11 may represent a phase space boundary between the two types of secondary encounters." @default.
- W2956132834 created "2019-07-12" @default.
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- W2956132834 date "2000-02-22" @default.
- W2956132834 modified "2023-09-27" @default.
- W2956132834 title "Energy disposal in the O(3P)+HCl reaction: Classical dynamics and comparison to experiment" @default.
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- W2956132834 doi "https://doi.org/10.1063/1.480520" @default.
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