Quasiclassical trajectory scattering calculations for the OH+O→H+O2 reaction: Cross sections and rate constants

Jorfi, M.; Honvault, Pascal; Halvick, Philippe; Lin, Shi Ying; Guo, Hua

doi:10.1016/j.cplett.2008.07.069

Cited by 44 publications

(44 citation statements)

References 43 publications

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“…The experimental rate constant is well determined between 140 and 300 K decreasing from 7 × 10 −11 cm 3 molecule −1 s −1 at 140 K to 3 × 10 −11 cm 3 molecule −1 s −1 at 300 K. Between 40 and 140 K, the reaction has been studied in a CRESU (Cinétique de Réaction en Ecoulement Supersonique Uniforme) apparatus (Carty et al 2006) leading to a value of around 3.5(±1.0) × 10 −11 cm 3 molecule −1 s −1 which however has large uncertainties. Quasi-classical trajectory calculations give good agreement with experiment between 300 K and 3000 K (Troe & Ushakov 2001) and between 40 K and 140 K (Jorfi et al 2008) but the relatively good agreement at low temperature may be fortuitous. The reaction, which proceeds through a relatively long-lived HO 2 complex, should be amenable to a statistical treatment and the statistical adiabatic channel model should be appropriate (Harding et al 2000;Troe & Ushakov 2001) but has to deal with dynamical barriers.…”

Section: Experimental and Theoretical Determination Of The Rate Coeffmentioning

confidence: 87%

Oxygen depletion in dense molecular clouds: a clue to a low O₂abundance?

Hincelin

Wakelam

Hersant

et al. 2011

A&A

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Context. Dark cloud chemical models usually predict large amounts of O 2 , often above observational limits. Aims. We investigate the reason for this discrepancy from a theoretical point of view, inspired by the studies of Jenkins and Whittet on oxygen depletion. Methods. We use the gas-grain code Nautilus with an up-to-date gas-phase network to study the sensitivity of the molecular oxygen abundance to the oxygen elemental abundance. We use the rate coefficient for the reaction O + OH at 10 K recommended by the KIDA (KInetic Database for Astrochemistry) experts. Results. The updates of rate coefficients and branching ratios of the reactions of our gas-phase chemical network, especially N + CN and H + 3 + O, have changed the model sensitivity to the oxygen elemental abundance. In addition, the gas-phase abundances calculated with our gas-grain model are less sensitive to the elemental C/O ratio than those computed with a pure gas-phase model. The grain surface chemistry plays the role of a buffer absorbing most of the extra carbon. Finally, to reproduce the low abundance of molecular oxygen observed in dark clouds at all times, we need an oxygen elemental abundance smaller than 1.6 × 10 −4 . Conclusions. The chemistry of molecular oxygen in dense clouds is quite sensitive to model parameters that are not necessarily well constrained. That O 2 abundance may be sensitive to nitrogen chemistry is an indication of the complexity of interstellar chemistry.

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Section: Experimental and Theoretical Determination Of The Rate Coeffmentioning

confidence: 87%

Oxygen depletion in dense molecular clouds: a clue to a low O₂abundance?

Hincelin

Wakelam

Hersant

et al. 2011

A&A

Self Cite

144

154

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“…[3][4][5][6][24][25][26] The N + OH(v = 0, j = 0) → NO + H reaction is a prototype of H + HL reactions and has been studied using a WP method and QCT approach described in detail in the literature. [11][12][13][14][15] The propagation of the wave packet may be carried out in reactant or product Jacobi coordinates.…”

Section: Methodsmentioning

confidence: 99%

Accurate time dependent wave packet calculations for the N + OH reaction

Bulut

Roncero

Jorfi

et al. 2011

The Journal of Chemical Physics

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We present accurate quantum calculations of state-to-state cross sections for the N + OH → NO + H reaction performed on the ground 3 A global adiabatic potential energy surface of Guadagnini et al. [J. Chem. Phys. 102, 774 (1995)]. The OH reagent is initially considered in the rovibrational state v = 0, j = 0 and wave packet calculations have been performed for selected total angular momentum, J = 0, 10, 20, 30, 40,...,120. Converged integral state-to-state cross sections are obtained up to a collision energy of 0.5 eV, considering a maximum number of eight helicity components, = 0,...,7. Reaction probabilities for J = 0 obtained as a function of collision energy, using the wave packet method, are compared with the recently published time-independent quantum mechanical one. Total reaction cross sections, state-specific rate constants, opacity functions, and product state-resolved integral cross-sections have been obtained by means of the wave packet method for several collision energies and compared with recent quasi-classical trajectory results obtained with the same potential energy surface. The rate constant for OH(v = 0, j = 0) is in good agreement with the previous theoretical values, but in disagreement with the experimental data, except at 300 K.

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“…21,22 The quasiclassical trajectories ͑QCT͒ has also been employed to study the effects of OH rotational energy in molecular collisions, particularly in ͑C,O,N͒ + OH reactions. [12][13][14] As before 11 each trajectory may lead to 14 distinguishable channels without considering the various possible triatomic isomers. Nevertheless only channel 1 is energetically allowed to be opened, for the range of internal and translational energies studied in this work.…”

Section: Computational Proceduresmentioning

confidence: 99%

“…Several works have reported the influence of OH rotational energy in reactions with atoms. In a work by Jorfi et al 12 an enhancement of rate constant, as rotational energy is initially deposited in the hydroxyl radical for the reaction OH+ O → H+O 2 , was obtained. Large effects in reactive cross section and rate constant were obtained for N + OH collision 13 when rotational quantum number of OH ͑j OH ͒ is increased.…”

Section: Introductionmentioning

confidence: 99%

A quasiclassical trajectory study of the OH+SO reaction: The role of rotational energy

Ballester

Orozco‐Gonzalez

Garrido

et al. 2010

The Journal of Chemical Physics

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Oscillatory and stationary convective patterns in a reaction driven gravity current J. Chem. Phys. 135, 204501 (2011) Cross sections and rate constants for OH + H2 reaction on three different potential energy surfaces for rovibrationally excited reagents J. Chem. Phys. 135, 194302 (2011) Effects of solvation shells and cluster size on the reaction of aluminum clusters with water AIP Advances 1, 042149 (2011) Kinetics of the reaction of the heaviest hydrogen atom with H2, the 4He + H2 4HeH + H reaction: Experiments, accurate quantal calculations, and variational transition state theory, including kinetic isotope effects for a factor of 36.1 in isotopic mass J. Chem. Phys. 135, 184310 (2011) State-to-state quantum dynamics of the N(4S) + OH(X2) H(2S) + NO(X2) reaction J. Chem. Phys. 135, 164312 (2011) Additional information on J. Chem. Phys. A full dimensional quasiclassical trajectory study of the OH+ SO reaction is presented with the aim of investigating the role of the reactants rotational energy in the reactivity. Different energetic combinations with one and both reactants rotationally excited are studied. A passive method is used to correct zero-point-energy leakage in the classical calculations. The reactive cross sections, for each combination, are calculated and fitted to a capturelike model combined with a factor accounting for recrossing effects. Reactivity decreases as rotational energy is increased in any of both reactants. This fact provides a theoretical support for the experimental dependence of the rate constant on temperature.

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Quasiclassical trajectory scattering calculations for the OH+O→H+O2 reaction: Cross sections and rate constants

Cited by 44 publications

References 43 publications

Oxygen depletion in dense molecular clouds: a clue to a low O₂abundance?

Oxygen depletion in dense molecular clouds: a clue to a low O₂abundance?

Accurate time dependent wave packet calculations for the N + OH reaction

A quasiclassical trajectory study of the OH+SO reaction: The role of rotational energy

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Quasiclassical trajectory scattering calculations for the OH+O→H+O2 reaction: Cross sections and rate constants

Cited by 44 publications

References 43 publications

Oxygen depletion in dense molecular clouds: a clue to a low O2abundance?

Oxygen depletion in dense molecular clouds: a clue to a low O2abundance?

Accurate time dependent wave packet calculations for the N + OH reaction

A quasiclassical trajectory study of the OH+SO reaction: The role of rotational energy

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Oxygen depletion in dense molecular clouds: a clue to a low O₂abundance?

Oxygen depletion in dense molecular clouds: a clue to a low O₂abundance?