Abstract
Trajectory calculations are reported on highly vibrationally excited azulene colliding with monatomic bath gases. An accurate valence force field was used for the intramolecular potential, and atom-atom Lennard-Jones and exponential repulsive forms for the intermolecular potential. Energy-transfer parameters were obtained using the method of Lim and Gilbert, which computes the mean-square rate of energy transfer. This computation converges with ca. 102 trajectories. The results show that the energy transfer is through multiple interactions dominated by the repulsive part of the potential. The results are compared with extensive experimental data for this system. The computed energy-transfer values are similar to those obtained experimentally, and indicate that, for all except the lightest bath gases, the method may be used to calculate average energy-transfer values a priori with sufficient accuracy to predict falloff curves. However, the trajectory results are in poor accord with experiment for light bath gases (He and Ne), because the repulsive part of the assumed potential functions is too hard.
Published Version
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