H+H2(0,0)→H2(v′, j′)+H integral cross sections on the double many body expansion potential energy surface
- 1 January 1990
- journal article
- letter
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 92 (1) , 810-812
- https://doi.org/10.1063/1.458387
Abstract
The log derivative version of the Kohn variational principle is used to calculate integral cross sections for H+H2(0,0)→H2(v’, j’)+H, in the energy range Etot =0.95−1.35 eV, on the double many body expansion (DMBE) potential energy surface. The resulting DMBE cross sections are qualitatively very similar to, but somewhat larger than, the Liu–Siegbahn–Truhlar–Horowitz cross sections reported by Zhang and Miller. In particular, they show none of the interesting resonant structure seen in the recent experiments of Nieh and Valentini. While this does not prove that these experiments are wrong, it does at least indicate the extent to which errors in the best available H3 potential energy surfaces are likely to affect the calculated dynamical results.Keywords
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