Molecules (Mar 2024)

State-to-State Quantum Dynamics Study of Intramolecular Isotope Effects on Be(<sup>1</sup>S) + HD (<i>v</i><sub>0</sub> = 2, <i>j</i><sub>0</sub> = 0) → BeH/BeD + H/D Reaction

  • Hongtai Xu,
  • Zijiang Yang

DOI
https://doi.org/10.3390/molecules29061263
Journal volume & issue
Vol. 29, no. 6
p. 1263

Abstract

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The dynamic mechanisms and intramolecular isotope effects of the Be(1S) + HD (v0 = 2, j0 = 0) → BeH/BeD + H/D reaction are studied at the state-to-state level using the time-dependent wave packet method on a high-quality potential energy surface. This reaction can proceed along the indirect pathway that features a barrier and a deep well or the smooth direct pathway. The reaction probabilities, total and state-resolved integral cross sections, and differential cross sections are analyzed in detail. The calculated dynamics results show that both of the products are mainly formed by the dissociation of a collinear HBeD intermediate when the collision energy is slightly larger than the threshold. As the collision energy increases, the BeH + D channel is dominated by the direct abstraction process, whereas the BeD + H channel mainly follows the complex-forming mechanism.

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