A three dimensional quantum reactive scattering study of the I+HI reaction and of the IHI- photodetachment spectrum

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Abstract

In this paper, we present the results of coupled channel hyperspherical reactive scattering calculations on the reaction I + HI→IH + I using a semiempirical potential surface. Only the J = 0 partial wave is considered. The bimolecular reaction probability is found to exhibit two sharp resonant peaks at energies below threshold for direct reaction. The resonances are associated with transition state quantum numbers (ν1ν2ν 3) = (100) and (200), and their energies are in excellent agreement with the result of L2 calculations due to Clary and Connor, and to Bowman and Gazdy. At higher energy the reaction is dominated by rotational threshold effects, and then below the HI(ν = 1) energetic threshold, additional resonances are found which correspond to quantum numbers (002), (102), (202), and (302). Franck-Condon factors associated with photodetachment of IHI- have also been calculated, and these show mainly direct scattering threshold behavior at low energies (E

Original languageEnglish
Pages (from-to)4847-4854
Number of pages8
JournalJournal of Chemical Physics
Volume90
Issue number9
Publication statusPublished - 1989

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photodetachment
Scattering
thresholds
scattering
quantum numbers
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

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title = "A three dimensional quantum reactive scattering study of the I+HI reaction and of the IHI- photodetachment spectrum",
abstract = "In this paper, we present the results of coupled channel hyperspherical reactive scattering calculations on the reaction I + HI→IH + I using a semiempirical potential surface. Only the J = 0 partial wave is considered. The bimolecular reaction probability is found to exhibit two sharp resonant peaks at energies below threshold for direct reaction. The resonances are associated with transition state quantum numbers (ν1ν2ν 3) = (100) and (200), and their energies are in excellent agreement with the result of L2 calculations due to Clary and Connor, and to Bowman and Gazdy. At higher energy the reaction is dominated by rotational threshold effects, and then below the HI(ν = 1) energetic threshold, additional resonances are found which correspond to quantum numbers (002), (102), (202), and (302). Franck-Condon factors associated with photodetachment of IHI- have also been calculated, and these show mainly direct scattering threshold behavior at low energies (E",
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TY - JOUR

T1 - A three dimensional quantum reactive scattering study of the I+HI reaction and of the IHI- photodetachment spectrum

AU - Schatz, George C

PY - 1989

Y1 - 1989

N2 - In this paper, we present the results of coupled channel hyperspherical reactive scattering calculations on the reaction I + HI→IH + I using a semiempirical potential surface. Only the J = 0 partial wave is considered. The bimolecular reaction probability is found to exhibit two sharp resonant peaks at energies below threshold for direct reaction. The resonances are associated with transition state quantum numbers (ν1ν2ν 3) = (100) and (200), and their energies are in excellent agreement with the result of L2 calculations due to Clary and Connor, and to Bowman and Gazdy. At higher energy the reaction is dominated by rotational threshold effects, and then below the HI(ν = 1) energetic threshold, additional resonances are found which correspond to quantum numbers (002), (102), (202), and (302). Franck-Condon factors associated with photodetachment of IHI- have also been calculated, and these show mainly direct scattering threshold behavior at low energies (E

AB - In this paper, we present the results of coupled channel hyperspherical reactive scattering calculations on the reaction I + HI→IH + I using a semiempirical potential surface. Only the J = 0 partial wave is considered. The bimolecular reaction probability is found to exhibit two sharp resonant peaks at energies below threshold for direct reaction. The resonances are associated with transition state quantum numbers (ν1ν2ν 3) = (100) and (200), and their energies are in excellent agreement with the result of L2 calculations due to Clary and Connor, and to Bowman and Gazdy. At higher energy the reaction is dominated by rotational threshold effects, and then below the HI(ν = 1) energetic threshold, additional resonances are found which correspond to quantum numbers (002), (102), (202), and (302). Franck-Condon factors associated with photodetachment of IHI- have also been calculated, and these show mainly direct scattering threshold behavior at low energies (E

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