Vibrational Mode-Specific Dynamics of the OH + C(2)H(6) Reaction

[Image: see text] We investigate the effects of the initial vibrational excitations on the dynamics of the OH + C(2)H(6) → H(2)O + C(2)H(5) reaction using the quasi-classical trajectory method and a full-dimensional analytical ab initio potential energy surface. Excitation of the initial CH, CC, and OH stretching modes enhances, slightly inhibits, and does not affect the reactivity, respectively. Translational energy activates the early-barrier title reaction more efficiently than OH and CC stretching excitations, in accord with the Polanyi rules whereas CH stretching modes have similar or higher efficacy than translation, showing that these rules are not always valid in polyatomic processes. Scattering angle, initial attack angle, and product translational energy distributions show the dominance of direct stripping with increasing collision energy, side-on OH and isotropic C(2)H(6) attack preferences, and substantial reactant–product translational energy transfer without any significant mode specificity. The reactant vibrational excitation energy of OH and C(2)H(6) flows into the H(2)O and C(2)H(5) product vibrations, respectively, whereas product rotations are not affected. The computed mode-specific H(2)O vibrational distributions show that initial OH excitation appears in the asymmetric stretching vibration of the H(2)O product and allow comparison with experiments.