Quasiclassical trajectory study of the F + ICI system. Effect of the triplet energy of CIF

摘要: Three-dimensional quasiclassical trajectory calculations have been carried out for the reaction of F atoms with ICI molecules at initial collisional energies 3.35 and 33.9 kJ mol–1, using several LEPS potential-energy surfaces, differing in long-range forces triplet energy CIF. The surfaces a well that corresponds to intermediate trihalogen do not any barrier channel, exception one surface used previous work possesses small formation It has found when repulsion between CI decrease, cross-sections both channels increase appreciably, distribution population vibrational levels IF becoming broader. For translational does change energy, close agreement experimental results. Besides, angular is determined by disposal momentum, distributions obtained high are Lastly, role played migratory trajectories worked out, it increases decreases.