Abstract
The possibility of six-center bond exchange reaction among halogen and halogen halide molecules is confirmed using ab initio quantum chemical methods. The following reactions: (Cl2)2 + Br2 → 2 BrCl + Cl2; (Cl2)2 + HI → HCl + ICl + Cl2 and (HI)2 + F2 → HF + HI + IF were studied. The energy barrier for these reaction were found to be very low (<7 kcal mol). These results are consistent with the molecular beam results.
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Noorbatcha, I., Arifin, B., Zain, S.M. (2007). Ab Initio Quantum Chemical Studies of Six-Center Bond Exchange Reactions Among Halogen and Halogen Halide Molecules. In: Shi, Y., van Albada, G.D., Dongarra, J., Sloot, P.M.A. (eds) Computational Science – ICCS 2007. ICCS 2007. Lecture Notes in Computer Science, vol 4488. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-72586-2_48
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DOI: https://doi.org/10.1007/978-3-540-72586-2_48
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