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 Intermolecular collisional energy transfer simulation: Az* + N2 bath

Chemical dynamics simulations were performed to study intermolecular collisional energy transfer using a condensed-phase version of the VENUS program. In these computer simulations, the study of the energy translation from the highly vibrationally excited Azulene to the N2 bath molecules by collisions was investigated. In this work, the averaged energy transfer per collision <ΔEc> was obtained for Az* as it is collisionally relaxed using the N2 bath density and Lennard-Jones collision number. The resulting <ΔEc>, for an 87.5 kcal/mol excitation energy, is 0.30 ± 0.01 and 0.32 ± 0.01 kcal/mol for harmonic and anharmonic Az potentials, respectively. For comparison, the experimental value is 0.57 ± 0.11 kcal/mol. During Az* relaxation there is no appreciable energy transfer to Az translation and rotation, and the energy transfer is to the N2 bath. J. Phys. Chem. A, 2016, 120 pp 5187-5196

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