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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 Study of the OH + O2 Branching Atmospheric Reaction. 4. Influence of V...
Garrido, J. D.; Caridade, P. J. S. B.; Varandas, A. J. C.The vibrational relaxation processes occurring during collisions of vibrationally excited O2 and OH are investigated using the quasiclassical trajectory method and a realistic double many-body expansion (DMBE I) potential energy surface for ground-state HO3. A salient feature is the observation of multiquanta deactivation processes for such high internal energies. It is also shown that the vibrational relaxatio...
Dynamics Study of the OH + O2 Branching Atmospheric Reaction. 2. Influence of R...
Caridade, P. J. S. B.; Zhang, L.; Garrido, J. D.; Varandas, A. J. C.The effect of reactants vibrational and rotational excitation on products (HO2 + O and O3 + H) formation is investigated for the title reaction by using the quasiclassical trajectory method and the realistic double many-body expansion (DMBE) potential energy surface for ground-state HO3. It is shown that it can be a potential source of ozone in the upper atmosphere. ; http://dx.doi.org/10.1021/jp004308o
Dynamics Study of the OH + O2 Branching Atmospheric Reaction. 3. Dissociation i...
Caridade, P. J. S. B.; Betancourt, M.; Garrido, J. D.; Varandas, A. J. C.We discuss the dissociation of the OH radical in the title molecular collisions when both species are vibrationally excited. An analysis of the O2 dissociation is also reported. All calculations employed the quasiclassical trajectory method and a realistic double many-body expansion (DMBE) potential energy surface for ground-state HO3. The results are compared with those referring to formation of HO2 and O3 und...
Dynamics Study of the HO(v‘=0) + O2(v‘ ‘) Branching Atmospheric Reaction. 1. Fo...
Garrido, J. D.; Caridade, P. J. S. B.; Varandas, A. J. C.We report a theoretical study of the title four-atom atmospheric reaction for a range of translational energies 0.1 ≤ Etr/kcal mol-1 ≤ 40 and the range 13 ≤ v‘ ‘ ≤ 27 of vibrational quantum numbers of the oxygen molecule. All calculations have employed the quasiclassical trajectory method, and a realistic potential energy surface obtained by using the double many-body expansion (DMBE) method for ground-state HO...
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