✦ LIBER ✦

The F+H2→HF+H reaction: classical and quantum reaction dynamics on a new collinear ab initio surface

✍ Scribed by James S. Wright; Richard J. Williams; Robert E. Wyatt

Publisher: Elsevier Science
Year: 1991
Tongue: English
Weight: 779 KB
Volume: 184
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(91)87181-a

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✦ Synopsis

A new potential surface for the collinear F+Hz reaction, generated using a combination of rotated Morse curves and an MRD-CI electronic structure calculation, gave a barrier height of 3.99 kcaI/mol. Quasiclassical (forward) trajectory calculations show product vibrational distributions with the same threshold of 0.127 eV for product channels v' = 2 and 3. Exact quantum calculations show a separation in reactivity for these two product states. The surface was scaled to give a barrier height of I.5 kcal/mol and the exact quantum calculations were run on this surface. The bending potential at the barrier is uphill but relatively flat, and it is shown how these data can be incorporated into a scaled potential surface.

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