Quantum reactive scattering via the S-matrix version of the Kohn variational principle

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

John 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

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variational principles
Scattering
Potential energy surfaces
Angular momentum
cross sections
matrices
scattering
energy
quantum numbers
angular momentum
potential energy
thresholds

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

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title = "Quantum reactive scattering via the S-matrix version of the Kohn variational principle: 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",
abstract = "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.",
author = "John Zhang and Miller, {William H.}",
year = "1988",
month = "12",
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doi = "10.1016/0009-2614(88)85244-8",
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journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "6",

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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

AU - Miller, William H.

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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