TY - JOUR
T1 - Quantum reactive scattering via the S-matrix version of the Kohn variational principle
T2 - Integral cross sections For H+H2(ν1=j1=0)→H2(ν2=1, j2= 1, 3) + H in the energy range Etotal = 0.9-1.4 eV
AU - Zhang, John Z.H.
AU - Miller, William H.
N1 - Funding Information:
We gratefully acknowledge generous support of this work by the National Science Foundation, grant CHE84-16345. The calculations were carried out on the Cray X-MP/ 14 at Berkeley and on the Cray 2 of the Numerical Aerodynamic Simulation Program at the NASA-Ames Research Center.
PY - 1988/12/30
Y1 - 1988/12/30
N2 - 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.
AB - 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.
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U2 - 10.1016/0009-2614(88)85244-8
DO - 10.1016/0009-2614(88)85244-8
M3 - Article
AN - SCOPUS:4043063394
SN - 0009-2614
VL - 153
SP - 465
EP - 470
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 6
ER -