화학공학소재연구정보센터
Chemical Physics Letters, Vol.730, 378-383, 2019
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
Accurate quantum dynamics calculations have been carried out for the Na(3S)+ DF(nu = 1-4, j = 0) -> NaF + D, Na(3P) + DF(nu = 0, j = 0) -> NaF + D/Na (3S)+ DF and Na(3S)+ HF(nu = 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).