## Abstract

Collisional energy transfer of highly vibrationally excited propylbenzene cation in a N _{2} bath has been studied with chemical dynamics simulations. In this work, an intermolecular potential of propylbenzene cation interacting with N _{2} was developed from SCS-MP2/6-311++G∗∗ ab initio calculations. Using a particle swarm optimization algorithm, the ab initio results were simultaneously fit to a sum of three two-body potentials, consisting of C _{a} -N, C _{b} -N, and H-N, where C _{a} is carbon on the benzene ring and C _{b} is carbon on the propyl side chain. Using the developed intermolecular potential, classical trajectory calculations were performed with a 100.1 kcal/mol excitation energy at 473 K to compare with experiment. Varying the density of the N _{2} bath, the single collision limit of propylbenzene cation with the N _{2} bath was obtained at a density of 20 kg/m ^{3} (28 atm). For the experimental excitation energy and in the single collision limit, the average energy transferred per collision, E _{c} , is 1.04 ± 0.04 kcal/mol and in good agreement with the experimental value of 0.82 kcal/mol.

Original language | English |
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Pages (from-to) | 2301-2309 |

Number of pages | 9 |

Journal | Journal of Physical Chemistry A |

Volume | 123 |

Issue number | 12 |

DOIs | |

State | Published - Mar 28 2019 |

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