Quantum reactive scattering via the S-matrix version of the Kohn variational principle: Integral cross sections For H+H21=j1=0)→H22=1, j2= 1, 3) + H in the energy range Etotal = 0.9-1.4 eV

John Z.H. Zhang, William H. Miller

Research output: Contribution to journalArticle

Abstract

Fully converged state-to-state integral cross sections are reported for the reaction H + H21=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.

Original languageEnglish (US)
Pages (from-to)465-470
Number of pages6
JournalChemical Physics Letters
Volume153
Issue number6
DOIs
StatePublished - Dec 30 1988

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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