| Abstract: | The relations of quantum and kinetic isotope effects are investigated using the exact quantum corrections to the collision and activated complex theories. The latter are computed for the collinear three-atomic reaction H2 + H → H + H2 and the related isotopic reactions using realistic potential energy surfaces. Taking into account the bent configurations of the collision complex H-H-H gives a very good agreement between the quantum collision theory and the experimental data for the absolute values and the isotopic ratios of rate constants. Classical trajectory calculations yield considerably lower results. |
