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Theoretical study of the HS (v',,j' = 1) + O2;(v''=0,j''=1) reaction
Ballester, M. Y.; Guerrero, Y. O.; Garrido, J. D.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 ...
Dynamics and kinetics of the S + HO2 reaction: A theoretical study
Ballester, M. Y.; Varandas, A. J. C.We report a quasi-classical trajectory study of the S + HO2 reaction using a previously reported global potential energy surface for the ground electronic state of HSO2. Zero-point energy leakage is approximately accounted for by using the vibrational energy quantum mechanical threshold method. Calculations are carried out both for specific ro-vibrational states of the reactants and thermalized ones, with rate ...
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