The investigation of spin–orbit effect for the F([sup 2]P)+HD reaction.

In this paper, we employ the time-dependent quantum wave packet method to study the reaction of F([sup 2]P[sub 3/2], [sup 2]P[sub 1/2]) with HD on the Alexander–Stark–Werner potential energy surface. The reaction probabilities and total integral cross sections of the spin–orbit ground and excited states for the two possible products of the system are calculated. Because the reaction channel of the excited spin–orbit state is closed at the resonance energy, the resonance feature does not appear in the reaction probabilities and cross section for the F([sup 2]P[sub 1/2])+HD(v=j=0)→HF+D reaction, in contrast with that found for the ground spin–orbit state. We also compare the average cross sections of the two possible products with the experimental measurement. The resonance peak in the present average cross section for the HF+D product is slightly larger than the experimental result, but much smaller than that of the single-state calculations on the potential energy surface of Stark and Werner. It seems that the spin–orbit coupling would play a relatively important role in this reaction. Moreover, the isotope effects of the ground and excited spin–orbit states and the reactivity of the two product channels from the excited spin–orbit state are presented. © 2004 American Institute of Physics. [ABSTRACT FROM AUTHOR]