Three dimensional quantum mechanical studies of D+H2→HD+H reactive scattering. III. On the a b i n i t i o potential energy surface

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Abstract
Three dimensional quantum mechanical calculations are carried out for the reactive scattering of D+H2→DH+H on the ab initio potential energy surface calculated by Liu and Siegbahn and fitted by Truhlar and Horowitz. The differential and total cross sections as well as the S matrix elements are obtained from the adiabatic distorted wave method. Threshold energy, cross sections and product distributions over final states are all in good agreement with experimental measurements. Results are also compared with the corresponding ones obtained on the Porter–Karplus and the Yates–Lester semi‐empirical surfaces.