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A theoretical study on quantum dynamics of energy transfer for HF colliding with D2

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Abstract

The cross sections and rate constants of pure rotational and ro-vibrational inelastic collision processes for the D2–HF system were investigated by employing the recently developed coupled-states approximation including the nearest neighbor Coriolis couplings, based on our newly constructed potential energy surface. The state-to-state cross sections and rate constants were found to follow the usual energy and angular momentum gap laws for pure rotational and ro-vibrational energy transfer processes. The calculated rate constant of 1.18 × 10-10 cm3 mol−1 s−1 for D2(v1=0) + HF(v2=0, j2=13) is very close to the experimental value of (1.2 ± 0.2) × 10-10 cm3 mol−1 s−1. The calculated vibrational-resolved rate constants are in reasonably consistent to the available experimental results and follow the similar trend with temperature.

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Authors and Affiliations

  1. Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing, 210023, P.R. China

    Boyi Zhou, Dongzheng Yang, Xixi Hu & Daiqian Xie

Authors
  1. Boyi Zhou
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  2. Dongzheng Yang
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  3. Xixi Hu
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  4. Daiqian Xie
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Corresponding author

Correspondence to Daiqian Xie.

Additional information

Contribution to the Topical Issue “Atomic Cluster Collisions (2019)”, edited by Alexey Verkhovtsev, Pablo de Vera, Nigel J. Mason, Andrey V. Solov’yov.

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Zhou, B., Yang, D., Hu, X. et al. A theoretical study on quantum dynamics of energy transfer for HF colliding with D2. Eur. Phys. J. D 74, 93 (2020). https://doi.org/10.1140/epjd/e2020-10031-x

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  • DOI: https://doi.org/10.1140/epjd/e2020-10031-x

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