Quantum Mechanical Study of the O(1 D) + HCl ?? OH + Cl Reaction

摘要

Quantum mechanical calculation is performed for the O(1D) + HCl ℃ OH + Cl reaction using Reactive Infinite Order Sudden Approximation. Shifting approximation is also employed for the l × 0 partial wave contributions. Various dynamical quantities are calculated and compared with available experimental results and quasiclassical trajectory results. Vibrational distributions agree well with experimental results i.e. product states mostly populated at ロ_f = 3, 4. Our results also show small peak at ロ_f = 0, which indicates bimodal vibrational distribution. The results show two significant broad peaks in ャ_i dependence of the cross section, one is at ャ_i = 15∑-35∑ and the another is at ャ_i= 55∑-75∑ which can be explained as steric effects. At smaller gi, the distribution is peaked only at higher state (ロ_f = 3, 4) while at the larger gi, both lower state (ロ_f = 0) and higher state (ロ_f = 3, 4) are significantly populated. Such two competing contributions (smaller and larger ャ_i) result in the bimodal distribution. From these points we suggest two mechanisms underlying in current reaction system: one is that reaction occurs in a direct way, while the another is that reaction occurs in a indirect way.