Energy bands in reactive collisions. I. H+H2 on the collinear SSMK surface

The collision of H+H2 on the collinear Shavitt, Stevens, Minn, and Karplus (SSMK) surface is studied for incident energies of 0–2 eV. By assuming a fixed zero-point energy for H2, and systematically varying the incident energy of the atom and the vibrational phase angle of the molecule, the trajectories divide into a continuous series of reactive (R) and unreactive (U) bands. At the R–U boundary, trajectory times and product vibrational energies reach a maximum. From the bands, the reaction probability may be obtained with a high degree of precision. Band continuity is shown clearly by means of linear and polar plots. The reaction probabilities obtained from the band plots are discussed and compared to other quasiclassical and quantum-mechanical studies.