A comparison of the reactive sudden and adiabatic BCRLM approximations for rotationally averaged cross sections

The large differences between sudden and adiabatic approximate reactive cross sections are removed by rotationally averaging the bending corrected rotating linear model (BCRLM) cross sections and by shifting the sudden cross sections by the zero point bend energy at the transition state. For D + H2(n=0) we find that the BCRLM rotationally averaged rate constants are in excellent agreement with experiment. For D + H2(n=1), the BCRLM rates are a factor of 6–10 smaller than the most recent experimental values.