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Study on the dynamic resonance of the L-H-L system: H + ClH

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Summary

1-D quantum calculations of reaction probabilities have been carried out for the collinear reaction H+ClH(v⩽3)→HCl(v′⩽3)+H using hyperspherical coordinates. A newly fitted potential energy surface based onab initio multireference Cl calculations, which was regarded as the best available PES for the exchange reaction channel of H+HCl, has been used. According to our calculational results, we find that the diagonal reaction probabilities are far larger than the off-diagonal ones except forP R01 and the vibrational adiabatic principle is not well followed for this reaction. The oscillations of the probability curves are also noticed and the weaker dynamic resonances are identified.

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Authors and Affiliations

  1. Institute for Theoretical Chemistry, Shandong University, Jinan, People's Republic of China

    Ju Guan-Zhi & Bian Wen-Sheng

  2. Department of Chemistry, Indiana University, 47405, Bloomington, IN, USA

    Ernest R. Davidson

Authors
  1. Ju Guan-Zhi
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  2. Bian Wen-Sheng
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  3. Ernest R. Davidson
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Guan-Zhi, J., Wen-Sheng, B. & Davidson, E.R. Study on the dynamic resonance of the L-H-L system: H + ClH. Theoret. Chim. Acta 83, 331–338 (1992). https://doi.org/10.1007/BF01113059

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  • DOI: https://doi.org/10.1007/BF01113059

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