Converged variational quantum scattering results for the three-dimensional F+HD reaction

✍ Scribed by David E. Manolopoulos; Michael D'Mello; Robert E. Wyatt; Robert B. Walker

• Publisher: Elsevier Science
• Year: 1990
• Tongue: English
• Weight: 527 KB
• Volume: 169
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(90)85635-p

✦ Synopsis

The log derivative version of the Kohn variational principle is used to calculate J=O reaction probabilities and state-to-state time delays for the Ft HD reaction, on the T5A potential energy surface, in the total energy range &,,=0.236 to 0.350 eV. While the computed reaction probabilities to H t DF are comparatively bland, those to D+ HF show considerable resonant structure as a function of the scattering energy. For example, the computed state-to-state time delays for the predominant HF(u' ~2) resonance at E,,=O.2575 eV imply the existence of a metastable collision complex with a half-life of about 0.1 ps. These results are discussed in the light ofthe high-resolution molecular beam experiments of Lee and coworkers and the bending corrected rotating linear model calculations of Hayes and Walker.