Calculations on the recombination of halogen atoms in the presence of various inert gas atoms and molecules

Abstract

The recombination reactions of two halogen atoms (chlorine and iodine) have been simulated using a molecular dynamics technique. The rate of recombination has been calculated in the presence of helium (chlorine and iodine) and two simple polyatomics (iodine only), over a range of inert gas concentrations. The polyatomics have been treated as rigid rotors. Most of the calculated rate constants agree quite well with the experimental results. However, the absence of information on polyatomic interaction potentials makes it difficult to assess the suitability of rigid-rotor techniques for studying reactions involving complex polyatomics.