STATE-SPECIFIC DISSOCIATION RATES FOR H2(v, j) + H2(v′, j′)

Abstract

ABSTRACT State-specific rate coefficients for the dissociation of H2 as the result of collisions with H2 were calculated for all combinations of (v, j) with an internal energy below 1 eV. Full-dimensional quasiclassical trajectories were calculated using the BMKP2 interaction potential with a minimum of 80,000 trajectories at each translational energy. Additional large batches of trajectories were carried out to calculate the cross sections near the threshold to dissociation to attain the desired precision of the rate coefficients. A piecewise linear excitation function was used to calculate the rate coefficient between 100 and 100,000 K. The resulting state-specific rate coefficients, γ, were parametrized as a function of temperature over the range 600–10,000 K using: where K and . The values of the resulting rate coefficients were sensitive to the internal energy of both molecules, with initial vibrational energy having a slightly greater effect than rotational energy. This effect diminished as temperature increased.