CONVERGED VARIATIONAL QUANTUM SCATTERING RESULTS FOR THE 3-DIMENSIONAL F+HD REACTION

The log derivative version of the Kohn variational principle is used to calculate J=0 reaction probabilities and state-to-state time delays for the F+HD reaction, on the T5A potential energy surface, in the total energy range Etot=0.236 to 0.350 eV. While the computed reaction probabilities to H+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(v′=2) resonance et Etot=0.2575 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 of the high-resolution molecular beam experiments of Lee and coworkers and the bending corrected rotating linear model calculations of Hayes and Walker. © 1990.