Dynamical calculations for the H+para, ortho-H2 reactions at low temperatures: Effect of rotational energy of reagent H2 molecule

Abstract

The reactive probabilities for the H+H2( j=0,1)→H2( j ′=0,1)+H reactions are calculated at low translational energies using a simplified Jz -conserving coupled-states method. Both the LSTH and the PK2 potential energy surfaces are used. The energy where the Wigner threshold behavior appears is affected both by the existence of van der Waals well included in the potential surface and by the rotational state of H2. Thermal rate constants at low temperatures are calculated for the title reactions, and the calculated values are compared with the experimental results in solid phase reported by others. The effect of rotational energy of reagent H2 molecule on the rate constants is discussed.