Rotational relaxation and transport coefficients for gaseous hydrogen chloride

Abstract

The coefficients of rotational relaxation and transport properties of hydrogen chloride are calculated using an analytical potential-energy surface and the Wang–Chang–Uhlenbeck theory in the temperature range 100–600 K. In the molecular dynamics simulations the collisions between the two rigid molecules are treated by a Monte Carlo averaging procedure over classical trajectories. The results are compared with experimental data and the agreement is found to be good.