Dynamics of the Molecular and Atomic Mechanisms for the Hydrogen‐Iodine Exchange Reaction

摘要: Theoretical treatment of both the molecular and atomic mechanisms for hydrogen‐iodine exchange reaction (H2+I2→ 2HI) is accomplished by means extensive classical trajectories calculated on a reasonable potential‐energy surface in which single adjustable parameter iodine‐core effective charge. The analysis shows mechanism to be dynamically forbidden, but gives an over‐all rate constant substantial agreement with experimental values. formation weak H2I complex predicted play important dynamical role if limited reactions collision complexes involving no more than two hydrogen atoms iodine atoms. Excellent experiment obtained recombination I+I+H2→ I2+H2 its negative temperature coefficient. Trajectories latter are rich multiple internal energy between species, predi...