Energy transfer between azulene and krypton: Comparison between experiment and computation

Trajectory calculations of collisional energy transfer between excited azulene and Kr are reported, and the results are compared with recent crossed molecular beam experiments by Liu [J. Chem. Phys. 123, 131102 (2005); 124, 054302 (2006)]. Average energy transfer quantities are reported and compared with results obtained before for azulene-Ar collisions. A collisional energy transfer probability density function P(E,E'), calculated at identical initial conditions as experiments, shows a peak at the up-collision branch of P(E,E') at low initial relative translational energy. This peak is absent at higher relative translational energies. There is a supercollision tail at the down-collision side of the probability distribution. Various intermolecular potentials are used and compared. There is broad agreement between experiment and computation, but there are some differences as well. (c) 2006 American Institute of Physics.