Quantum stereodynamics of the Na(2S) + NaLi(X1Σ+) → Li(2S) + Na2(X1Σ +g) reaction: effect of NaLi molecular alignment

Abstract

Stereodynamical control of chemical reactions through the relative alignment of colliding molecules has emerged as a research frontier. Here, quantum dynamics calculations of the Na(²S) + NaLi(X¹Σ⁺, v₀ = 0, j₀ = 1) → Li(²S) + Na₂(X¹Σ⁺_g) reaction are performed to investigate the stereodynamics effects by controlling the initial alignment of the NaLi molecule. The results demonstrate that reactivity is significantly enhanced at large alignment angles while being suppressed at smaller angles. Differential cross-sections (DCSs) reveal distinctive scattering patterns: parallel alignment primarily enhances forward and backward scattering, whereas perpendicular alignment favors sideway scattering. Notable resonance peaks in the DCSs indicate the quantum interference between different total angular momenta. Weighted DCSs demonstrate that the initial molecular alignment can also affect the intensity of these resonance features in a similar trend, indicating that stereodynamics can govern reactivity by affecting the quantum interference.