Are the reactions Li + Na2 and Na + K2 direct or indirect? A dynamics study of semiempirical valence-bond potential-energy surfaces
Abstract
Quasiclassical trajectory calculations have been carried out for the Li + Na2(ν= 0, J= 10)→ LiNa + Na and Na + K2(ν= 0, J= 10)→ NaK + K reactions at collision energies of 3.5 and 2.3 kcal mol–1, respectively, using realistic potentials based on an extended-LEPS method. Most dynamics features suggest that those reactions proceed at such energies via an indirect mechanism. However, the analysis of the product internal state vibrational distributions show, particularly in the case of Na + K2, that it is not possible to assign a vibrational temperature to such distributions. The result from LIF experiments, which suggest a direct mechanism for Li + Na2 but are less conclusive for Na + K2, are thus only partly corroborated by the present calculations.
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