State-to-State Quantum Dynamics Study of Intramolecular Isotope Effects on Be(1S) + HD (v0=2, j0=0) → BeH/BeD plus H/D Reaction

The dynamic mechanisms and intramolecular isotope effects of the Be(S-1) + HD (v(0) = 2, j(0) = 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.