Quantum reactive scattering via the S-matrix version of the Kohn variational principle: Integral cross sections For H+H 2(ν 1= j1=0)→H 2(ν 2=1, j2= 1, 3) + H in the energy range Etotal = 0.9–1.4 eV

Abstract

Fully converged state-to-state integral cross sections are reported for the reaction H + H 2 (ν 1= j 1=0)→ H, (ν 2=1, j 2=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 ν 2=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 H 3 system.