Fully converged state-to-state integral cross sections are reported for the reaction H + H2 (ν1=j1=0)→ H, (ν2=1, j2=1 and 3) + H over a wide range of energy. The calculations include up to 19 partial waves (i.e. total angular momentum quantum numbers J=0, 1, ... 18), which yield converged ν2=1 cross sections for total energies from threshold (≈0.9 eV) up to ≈ 1.4 eV. The calculated cross sections are a relatively smooth function of energy, and thus in substantial disagreement with the recent experimental results of Nieh and Valentini; the energy-averaged magnitudes of the experimental and theoretical cross sections, however, are in good agreement. The present calculations were performed with the LSTH potential energy surface for the H3 system.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry