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Nascent versus “Steady-State” Rovibrational Distributions in the Products of th...
Caridade, P. J. S. B.; Llanio-Trujillo, J. L.; Varandas, A. J. C.We report a trajectory simulation study of the O2(v‘,j‘) + O2(v‘‘,j‘‘) collisional process at a translational temperature of 1500 K with a view to compare the initial and final rovibrational distributions of the colliding species. As initial rotational and vibrational micropopulations we assume those calculated for the products of the forward title reaction. Rotational relaxation is found to occur to a larger e...
On triplet tetraoxygen: ab initio study along minimum energy path and global mo...
Varandas, A. J. C.; Llanio-Trujillo, J. L.http://www.sciencedirect.com/science/article/B6TFN-45H971K-3/1/dbd0a22115e064c82d0dfe097ac293a6
Mode Specificity Study in Unimolecular Dissociation of Nonrotating H2O, DHO, an...
Llanio-Trujillo, J. L.; Marques, J. M. C.; Varandas, A. J. C.Classical trajectory calculations for the unimolecular dissociation of nonrotating H2O, DHO, and MuHO are reported for different distributions of energy among the three vibrational normal modes. The calculations employ a realistic energy-switching potential energy surface for the electronic ground state of the water molecule. It is found that the unimolecular decay rates vary with the vibrational mode of the wa...
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