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首页> 外文期刊>Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems >Quantum mechanical three-dimensional wavepacket study of the O(~1D) + ClH → ClO + H reaction
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Quantum mechanical three-dimensional wavepacket study of the O(~1D) + ClH → ClO + H reaction

机译:O(〜1D)+ ClH→ClO + H反应的量子力学三维波包研究

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摘要

The state-to-state reaction probabilities at zero total angular momentum have been calculated for the O(~1D) + ClH → ClO + H reaction. Reaction probabilities from the ground state of ClH and going to all possible open product channels are computed over a wide range of energies. The energy dependence of the reaction probabilities shows that the reaction is strongly dominated by resonances. The product rotational and vibrational distributions are also extracted.
机译:对于O(〜1D)+ ClH→ClO + H反应,已计算出总角动量为零时的状态间反应概率。从ClH的基态到所有可能的开放产物通道的反应概率是在很宽的能量范围内计算的。反应概率的能量依赖性表明,反应主要由共振决定。还提取了产品的旋转和振动分布。

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