Quantum dynamics studies of the Na(3S) + HF and Na(3S/3P) + DF reactions: The effects of the initial rotational excitation and the isotopic substitution

Abstract

Accurate quantum dynamics calculations have been carried out for the Na(3S) + DF(ν = 1–4, j = 0) → NaF + D, Na(3P) + DF(ν = 0, j = 0) → NaF + D/Na(3S) + DF and Na(3S) + HF(ν = 2–4, j = 2,4,6,9) → NaF + H reactions. The isotopic substitution decreases the reactivity remarkably in both Na(3S) + HF and Na(3P) + HF. The calculation also shows that effects of the initial rotational excitations for Na(3S) + HF are different between the process with threshold (v = 2) and those without thresholds (v = 3–4).