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A more accurate potential energy surface and quantum mechanical cross section calculations for the F+ H2 reaction

✍ Scribed by Steven L. Mielke; Gillian C. Lynch; Donald G. Truhlar; David W. Schwenke

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 592 KB
Volume: 213
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)85411-g

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✦ Synopsis

A new potential energy surface (called 6SEC) obtained by iterative refinement of the previously published SSEC surface is presented. The new surface was obtained using accurate threedimensional quantum mechanical scattering calculations to test the effects of various modifications of the SSEC surface. We also calculated well converged quantum mechanical vibrational branching ratios and differential cross sections for the 6SEC surface for four sets of initial conditions; these results show good agreement with experiment for low initial rotational quantum number; increasing the rotational quantum number diminishes the forward scattering, but not as much as has been inferred from experiment.

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