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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 νf = 3, 4. Our results also show small peak at νf = 0, which indicates bimodal vibrational distribution. The results show two significant broad peaks in γi dependence of the cross section, one is at γi = 15°-35° and the another is at γi= 55°-75° which can be explained as steric effects. At smaller gi, the distribution is peaked only at higher state (νf = 3, 4) while at the larger gi, both lower state (νf = 0) and higher state (νf = 3, 4) are significantly populated. Such two competing contributions (smaller and larger γi) 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
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