Influence of Oxygen Vibrational Excitation on HS + O2 Reactive Collisions

摘要

The title reaction is studied in the frame of quasiclassical trajectory method using a previously reported global potential energy surface for the ground electronic state of HSO2. To assert the role of vibrational excitation in molecular oxygen, specific calculations at some vibrational quantum states were carried out. To take into account the zero point energy leakage of the classical calculations, a passive method, Internal Energy Quantum Mechanical Threshold is used. HSO + O are the most formed set of products. Total reactive cross-sections are calculated and fitted to models in the studied energy range. Analytical expression for rate coefficients are reported as well. Acomparison of reactivities when vibrational energy is deposited either in O2 or in HS is also presented.