Theoretical Calculations of XeF Ground State Kinetics.
AEROSPACE CORP EL SEGUNDO CA AEROPHYSICS LAB
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State-to-state rate coefficients were calculated for collision-induced vibrational-to-translational V-T and rotational-to-translational R-T relaxation, and for dissociation processes that occur when XeFv,J molecules collide with He atoms. Three-dimensional classical trajectories of the collision dynamics of these processes were calculated by means of a pairwise additive potential energy surface, which consists of a Morse function for the XeF interaction and Lennard-Jones functions for the HeXe and HeF interactions. On the basis of trajectory calculations, it is predicted that V-T relaxation and R-T relaxation occur by multiquanta transitions, and that dissociation occurs from all the v-levels by the formation of XeF molecules in unstable rotational levels above the centrifugal barrier. As the XeFv molecules are carried to higher v-levels by the V-T relaxation processes, they are more easily dissociated. Both the temperature and v-dependences of the state-to-state rate coefficients were calculated for V-T and R-T relaxation and collision-induced dissociation. Keywords Dissociation, Excimer lasers, Rate coefficients, Rotational relaxation, Vibrational relaxation, Kinetics, Xenon, Fluorine compounds.
- Inorganic Chemistry