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

Abstract

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.

Keywords

• quantum dynamics
• time-dependent wave packet
• intramolecular isotope effect
• integral cross section