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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 23, Number 2
BKCSDE 23(2)
February 20, 2002

Title	Quantum Mechanical Study of the O(¹ D) + HCl → OH + Cl Reaction
Author	Shi Ying Lin, Seung C. Park
Keywords	RIOS, O(1D), Vibrational state distributions, Rate constants.
Abstract	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 ν_f = 3, 4. Our results also show small peak at ν_f = 0, which indicates bimodal vibrational distribution. The results show two significant broad peaks in γ_i dependence of the cross section, one is at γ_i = 15°-35° and the another is at γ_i= 55°-75° which can be explained as steric effects. At smaller gi, the distribution is peaked only at higher state (ν_f = 3, 4) while at the larger gi, both lower state (ν_f = 0) and higher state (ν_f = 3, 4) are significantly populated. Such two competing contributions (smaller and larger γ_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.
Page	229 - 240
Full Text	PDF

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