Energy flow and bond dissociation of vibrationally excited toluene in collisions with N2 and O2

Abstract

Energy flow and C-Hmethyl and C-Hring bond dissociations in vibrationally excited toluene in the collision with N 2 and O2 have been studied by use of classical trajectory procedures. The energy lost by the vibrationally excited toluene upon collision is not large and it increases slowly with increasing total vibrational energy content between 5,000 and 45,000 cm-1. Intermolecular energy transfer occurs via both of V-T and V-V transfers. Both of V-T and V-V transfers increase as the total vibrational energy of toluene increases. When the total energy content ET of toluene is sufficiently high, either C-H bond can dissociate. The C-Hmethyl dissociation probability is higher than the C-Hring dissociation probability, and that in the collision with N2 is larger than with O2.