Theoretical study of the HS (v',,j' = 1) + O2;(v''=0,j''=1) reaction

Abstract

We report a theoretical study of the title four-atom reaction for a wide range of translational energies, considering the reactants in the ground vibrational state and also in some vibrationally excited levels of the HS radical. All calculations have employed the quasi-classical trajectory (QCT) method and a reported double many-body expansion potential energy surface for ground electronic state of HSO2. Cross sections as well as specific rate constants for HS elimination are reported and compared with literature data for such processes. To account the zero-point energy problem in QCT calculations, an internal energy quantum mechanics threshold (IEQMT) criteria is used. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008