Reaction dynamics of O(3P)+H2(v=1)

Han, Jiande; Chen, Xirong; Weiner, Brad R.

doi:10.1016/s0009-2614(00)01270-7

Cited by 39 publications

(48 citation statements)

References 32 publications

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“…Braunstein et al 16 have recently reported rovibrational distributions of the OH molecules for the title reaction using quasiclassical trajectory ͑QCT͒ calculations on the PESs of Rogers et al 11 Here, we report rovibrational distributions derived from quantum calculations. We also provide comparisons of OH vibrational populations in OϩH 2 (vϭ1) reaction with recent measurements of Han et al 23 Our calculations successfully explain the marked differences observed in the OH vibrational populations in the experiments of Light 18 and Han et al 23 that use different O( 3 P) atom sources. Light 18 observed predominant production of OH(vЈϭ1) while Han et al 23 observed mainly OH(vЈϭ0) in O( 3 P)ϩH 2 (vϭ1) reaction.…”

Section: Introductionsupporting

confidence: 62%

“…We also provide comparisons of OH vibrational populations in OϩH 2 (vϭ1) reaction with recent measurements of Han et al 23 Our calculations successfully explain the marked differences observed in the OH vibrational populations in the experiments of Light 18 and Han et al 23 that use different O( 3 P) atom sources. Light 18 observed predominant production of OH(vЈϭ1) while Han et al 23 observed mainly OH(vЈϭ0) in O( 3 P)ϩH 2 (vϭ1) reaction. Our calculations show that the OH(vЈ ϭ0)/OH(vЈϭ1) branching ratio in O( 3 P)ϩH 2 (vϭ1) reaction is a strong function of the kinetic energy of the O( 3 P) atom.…”

Section: Introductionsupporting

confidence: 62%

“…Han et al 23 have recently measured vibrational populations of OH in O( 3 P)ϩH 2 (vϭ1) reaction and obtained a OH(vЈϭ0)/OH(vЈϭ1) branching exceeding 25. This appears to be in conflict with the measurements of Light 18 and QCT calculations 6,16 which predict dominant production of OH(vЈϭ1).…”

Section: B the Effect Of Reagent Vibrational Excitationmentioning

confidence: 99%

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Quantum calculations of the O(3P)+H2→OH+H reaction

Balakrishnan

2004

The Journal of Chemical Physics

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Quantum scattering calculations are reported for the O(3P)+H2(v=0,1) reaction using chemically accurate potential energy surfaces of 3A' and 3A" symmetry. We present state-to-state reaction cross sections and rate coefficients as well as thermal rate coefficients for the title reaction using accurate quantum calculations. Our calculations yield reaction cross sections that are in quantitative accord with results of recent crossed molecular beam experiments. Comparisons with results obtained using the J-shifting calculations show that the J-shifting approximation is quite reliable for this system. Thermal rate coefficients from the exact calculations and the J-shifting approximation agree remarkably well with experimental results. Our calculations also reproduce the markedly different OH(v'=0)/OH(v'=1) branching in O(3P)+H2(v=1) reaction, observed in experiments that use different O(3P) atom sources. In particular, we show that the branching ratio is a strong function of the kinetic energy of the O(3P) atom.

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Section: Introductionsupporting

confidence: 62%

Section: Introductionsupporting

confidence: 62%

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Quantum calculations of the O(3P)+H2→OH+H reaction

Balakrishnan

2004

The Journal of Chemical Physics

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“…The E a for the reaction O( 3 P) + H 2 (10) was measured to be 0.39 eV (E a /R = 4480 K) (Han et al 2000). This value agrees with the rate constant 1.6×10…”

Section: N(supporting

confidence: 70%

“…Assuming that the H 2 reactant molecules are at low ambient temperatures, the latter maximum E k value corresponds to the maximum E cm value of 0.119 eV (11.5 kJ/mol) for the O( 3 P) and H 2 colliding pair. Since this is well below the energy barrier of 0.39 eV (Han et al 2000) for reaction (10), its role as a trapping reaction should be Note. a k 50 and k 1500 are calculated reaction rate constants, whereas k 300 is based on laboratory measurements at room temperature.…”

Section: N(mentioning

confidence: 99%

Branching Ratios in Vacuum Ultraviolet Photodissociation of CO and N₂: Implications for Oxygen and Nitrogen Isotopic Compositions of the Solar Nebula

Shi

Yin

Gao

et al. 2017

ApJ

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. After weighting the absorption cross-sections for individual photodissociation bands, and taking into account the mutual shielding by H 2 , the CO/N 2 ratio, and the partition of O and N among gas:ice:dust phases in the solar nebula, we show that the trapping of N( 2 D) via hydrogenation is favored over that of O( 1 D). This provides a possible explanation of the Genesis results and supports the self-shielding model as the primary mechanism for generating isotopic anomalies of O and N in the early solar nebula.

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Analysis of Nascent Rotational Energy Distributions and Reaction Mechanisms of the Gas‐Phase Radical–Radical Reaction O(³P)+(CH₃)₂CH→C₃H₆+OH

2012

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This paper reports on the gas-phase radical-radical dynamics of the reaction of ground-state atomic oxygen [O((3)P), from the photodissociation of NO(2)] with secondary isopropyl radicals [(CH(3))(2)CH, from the supersonic flash pyrolysis of isopropyl bromide]. The major reaction channel, O((3)P)+(CH(3))(2)CH→C(3)H(6) (propene)+OH, is examined by high-resolution laser-induced fluorescence spectroscopy in crossed-beam configuration. Population analysis shows bimodal nascent rotational distributions of OH (X(2)Π) products with low- and high-N'' components in a ratio of 1.25:1. No significant spin-orbit or Λ-doublet propensities are exhibited in the ground vibrational state. Ab initio computations at the CBS-QB3 theory level and comparison with prior theory show that the statistical method is not suitable for describing the main reaction channel at the molecular level. Two competing mechanisms are predicted to exist on the lowest doublet potential-energy surface: direct abstraction, giving the dominant low-N'' components, and formation of short-lived addition complexes that result in hot rotational distributions, giving the high-N'' components. The observed competing mechanisms contrast with previous bulk kinetic experiments conducted in a fast-flow system with photoionization mass spectrometry, which suggested a single abstraction pathway. In addition, comparison of the reactions of O((3)P) with primary and tertiary hydrocarbon radicals allows molecular-level discussion of the reactivity and mechanism of the title reaction.

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Reaction dynamics of O(3P)+H2(v=1)

Cited by 39 publications

References 32 publications

Quantum calculations of the O(3P)+H2→OH+H reaction

Quantum calculations of the O(3P)+H2→OH+H reaction

Branching Ratios in Vacuum Ultraviolet Photodissociation of CO and N₂: Implications for Oxygen and Nitrogen Isotopic Compositions of the Solar Nebula

Analysis of Nascent Rotational Energy Distributions and Reaction Mechanisms of the Gas‐Phase Radical–Radical Reaction O(³P)+(CH₃)₂CH→C₃H₆+OH

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Reaction dynamics of O(3P)+H2(v=1)

Cited by 39 publications

References 32 publications

Quantum calculations of the O(3P)+H2→OH+H reaction

Quantum calculations of the O(3P)+H2→OH+H reaction

Branching Ratios in Vacuum Ultraviolet Photodissociation of CO and N2: Implications for Oxygen and Nitrogen Isotopic Compositions of the Solar Nebula

Analysis of Nascent Rotational Energy Distributions and Reaction Mechanisms of the Gas‐Phase Radical–Radical Reaction O(3P)+(CH3)2CH→C3H6+OH

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Product

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About

Branching Ratios in Vacuum Ultraviolet Photodissociation of CO and N₂: Implications for Oxygen and Nitrogen Isotopic Compositions of the Solar Nebula

Analysis of Nascent Rotational Energy Distributions and Reaction Mechanisms of the Gas‐Phase Radical–Radical Reaction O(³P)+(CH₃)₂CH→C₃H₆+OH