Bulletin of the Korean Chemical Society

  • 제23권2호
  • /
  • Pages.229-240
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  • 2002
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  • 0253-2964(pISSN)
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  • 1229-5949(eISSN)
대한화학회 (Korean Chemical Society)
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Quantum Mechanical Study of the O(1D) + HCl → OH + Cl Reaction

  • Lin, Shi-Ying (Department of Chemistry and Institute of Basic Sciences, Sungkyunkwan University) ;
  • Park, Seung-C. (Department of Chemistry and Institute of Basic Sciences, Sungkyunkwan University)
  • 발행 : 2002.02.20
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초록

Quantum mechanical calculation is performed for the $O(^1D)$ + HCl ${\rightarrow}$OH + Cl reaction using Reactive Infinite Order Sudden Approximation. Shifting approximation is also employed for the l ${\neq}$ 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 $v_f$ = 3, 4. Our results also show small peak at $v_f$ = 0, which indicates bimodal vibrational distribution. The results show two significant broad peaks in ${\gamma}_i$ dependence of the cross section, one is at ${\gamma}_i$ = $15^{\circ}-35^{\circ}$ and the another is at ${\gamma}_i$= $55^{\circ}-75^{\circ}$ which can be explained as steric effects. At smaller gi, the distribution is peaked only at higher state ($v_f$ = 3, 4) while at the larger gi, both lower state ($v_f$ = 0) and higher state ($v_f$ = 3, 4) are significantly populated. Such two competing contributions (smaller and larger ${\gamma}_i$) 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.

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  2. Energy dependent dynamics of the O(1D) + HCl reaction: A quantum, quasiclassical and statistical study vol.13, pp.18, 2011, https://doi.org/10.1039/c0cp02619k
  3. 3D Generalized langevin equation approach to gas–surface reactive scattering: model H+H→H2/Si(100)-(2×1) vol.630, pp.1, 2002, https://doi.org/10.1016/s0166-1280(03)00171-4
  4. INITIAL ROTATIONAL QUANTUM STATE EXCITATION AND ISOTOPIC EFFECTS FOR THE O(1D)+HCl → OH+Cl (OCl+H) REACTION vol.8, pp.1, 2002, https://doi.org/10.1142/s0219633609005209