Absorption spectra of transition state configurations in the reaction H+H2rarr;HDagger;3rarr;H2+H have been computed. The density of HDagger;3in configuration space was obtained from a classical trajectory study of collinear reaction on the Siegbahn, Liu, Truhlar, and Horowitz (SLTH)abinitiopotential energy surface (PES). Vertical transitions were assumed to an upper PES H@B3modeled on limitedabinitiodata; four different model PES for Hast;3were examined. The effects of varying reagent collision energy, varying reagent vibrational excitation, varying isotopic mass, and varying optical transition moment were explored. Transition state spectra were also computed for thermal distributions of H+H2, at 300 and 1000 K. The transition state spectra obtained constituted a wing extending as far as 40thinsp;000 cmminus;1to the lsquo;lsquo;redrsquo;rsquo; of the Lymanhyphen;agr; transition. As illustrated here, the wing exhibited features that reflected the dynamics of reaction on the SLTH PES.
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