Two-dimensional master equations require knowledge of the probability distribution, P(E,J;E',J'), that describes the change in energy and angular momentum when a molecule with an initial internal energy (E') and angular momentum (J') collides with another molecule or rare gas atom.  Classical trajectory calculations are a very useful means of obtaining information about the functional form of P(E,J;E',J') [J. Phys. Chem. A 2010 , 1114, 10619-10633]. The intra- and intermolecular potential energy functions for HONO + Ar potential energy functions were computed using quantum chemistry methods and used in trajectory calculations to examine changes in HONO energy and angular momentum.  Batches of 100,000 trajectories at varying initial energy E and angular momentum J were performed. The results were analyzed by least squares fitting to find a useful analytic expression for the 2-D energy transfer probability distribution. The results are shown in comparison with recent results for other energy transfer pairs.

Computed probability distributions for collisional energy and angular momentum transfer between HONO and Ar in the gas phase

248th National Meeting (2014)

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