Quasiclassical Trajectory Study of the Environmental Reaction O + HO<sub>2</sub> → OH + O<sub>2</sub>

Wang, W.; González-Jonte, R. H.; Varandas, A. J. C.

doi:10.1021/jp9814956

Cited by 28 publications

(72 citation statements)

References 29 publications

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“…this work for DMBEI and those previously reported 11 for the same potential energy surface. These are somewhat larger than the average values now reported for E vib ) 8.5 kcal mol -1 , which may be due to their poorer statistics.…”

Section: Thermal Rate Coefficientssupporting

confidence: 82%

“…11,33,50,51 By substitution of eqs 9-11 into eq 4, one obtains the analytical solution where Γ() is the gamma function, and all other parameters have the meaning assigned above. The rate constants calculated from eq 13 for temperatures over the range 100 e T/K e 500 are shown in Figure 9.…”

Section: Thermal Rate Coefficientsmentioning

confidence: 99%

“…Also included for comparison are the available experimental measurements, [2][3][4][5][6][7][8][8][9][10] the recommended values for the range 200 e T/K e 400, and the results from our previous trajectory calculations. 11 The first significant observation refers to the small variation of k(T) with vibrational excitation of HO 2 . This is specially true for DMBEI, as indicated by the narrow band covered by the calculated rate constants for the four initial values of E vib considered in the present work.…”

Section: Thermal Rate Coefficientsmentioning

confidence: 99%

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Dynamics Study of the O + HO₂ Reaction Using Two DMBE Potential Energy Surfaces: The Role of Vibrational Excitation

2004

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We investigate the effect of vibrational excitation on the dynamics and kinetics of the atmospheric reaction O( 3 P) + HO 2 f OH + O 2 using two double many-body expansion potential energy surfaces previously reported. The results show that such an effect is relatively minor even considering HO 2 with contents of vibrational excitation close to the H + O 2 dissociation asymptote. It should therefore not bear drastic implications in atmospheric modeling where such an effect has been ignored thus far.

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Section: Thermal Rate Coefficientssupporting

confidence: 82%

Section: Thermal Rate Coefficientsmentioning

confidence: 99%

Section: Thermal Rate Coefficientsmentioning

confidence: 99%

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Dynamics Study of the O + HO₂ Reaction Using Two DMBE Potential Energy Surfaces: The Role of Vibrational Excitation

2004

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“…Besides the new cross-sections for v 6; 9, we include also the results reported elsewhere [23,25] for v 0 3 4. We emphasize that two opposite trends explain their shape: a capturetype regime [34,35] dominates at low energies while a pattern common to reactions having an energy threshold is favored at high energies. Their balance can be well described by the following model excitation function: where x r and total have the meaning previously assigned.…”

Section: Resultsmentioning

confidence: 95%

OH(v)+O3: Does chemical reaction dominate over non-reactive quenching?

Varandas

Zhang

2001

Chemical Physics Letters

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We discuss the title atmospheric reaction for vibrational excited states of OH over the range 0 6 v 6 9. All calculations have employed the quasi-classical trajectory (QCT) method and a realistic double many-body expansion (DMBE) potential energy surface for HO 4 2 A. For v 9, the calculated thermal rate coecient is found to agree with measurements of OH quenching reported by others, which has been attributed to both chemical reaction and nonreactive collisions. The temperature dependence of the rate constant is described by a simple model for all studied vibrational states of OH. Ó

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“…9,[31][32][33][34][35][36][37] It has been shown 36 by 18 O isotopic substitution experiments that the reaction proceeds via oxygen abstraction, at least for low temperatures. Thermal reaction rates for this reaction were computed with QCT and approximate quantum models 38,39 using the DMBE potential energy surface 40 for ground-state HO 3 also employed in the present study (denoted currently 23 as DMBE I). VTST 41 has also been applied to this reaction by Setokuchi et al 42 using direct ab initio calculations of the potential energy surface.…”

Section: Introductionmentioning

confidence: 99%

A VTST Study of the H + O₃ and O + HO₂ Reactions Using a Six-dimensional DMBE Potential Energy Surface for Ground State HO₃

Fernández‐Ramos

Varandas

2002

J. Phys. Chem. A

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The variational transition state theory (VTST) is used to calculate thermal rate constants for the reactions H + O 3 f OH + O 2 (R1) and O + HO 2 f OH + O 2 (R2). Both reactions are studied using a double manybody expansion (DMBE) potential energy surface for ground state HO 3 . The VTST results are compared with quasiclassical trajectory calculations (QCT) and experiment. Reaction R1 shows a planar transition state which, including the zero-point energy, is 0.16 kcal mol -1 above the reactants. This reaction presents two maxima in the vibrational adiabatic potential, and hence, unified statistical theory in its canonical (CUS) and microcanonical (US) versions has been employed in addition to the canonical (CVT) and microcanonical (µVT) variational transition state theories. The results obtained by the CUS and US methods compare well with QCT and experiment. The DMBE potential energy surface predicts that reaction R2 occurs via oxygen abstraction. Two possible reaction paths were found for this reaction. One path has no transition state with an oxygen angle of attack close to 155°, and the other path presents a transition state with an oxygen angle of attack of about 80°. Because the potential energy surface for this reaction is quite flat, the CVT and µVT methods were used together with an algorithm that reorients the dividing surface to maximize the Gibbs free energy. The VTST results are found to agree reasonably well with experiment and with QCT calculations.

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Quasiclassical Trajectory Study of the Environmental Reaction O + HO₂ → OH + O₂

Cited by 28 publications

References 29 publications

Dynamics Study of the O + HO₂ Reaction Using Two DMBE Potential Energy Surfaces: The Role of Vibrational Excitation

Dynamics Study of the O + HO₂ Reaction Using Two DMBE Potential Energy Surfaces: The Role of Vibrational Excitation

OH(v)+O3: Does chemical reaction dominate over non-reactive quenching?

A VTST Study of the H + O₃ and O + HO₂ Reactions Using a Six-dimensional DMBE Potential Energy Surface for Ground State HO₃

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Quasiclassical Trajectory Study of the Environmental Reaction O + HO2 → OH + O2

Cited by 28 publications

References 29 publications

Dynamics Study of the O + HO2 Reaction Using Two DMBE Potential Energy Surfaces: The Role of Vibrational Excitation

Dynamics Study of the O + HO2 Reaction Using Two DMBE Potential Energy Surfaces: The Role of Vibrational Excitation

OH(v)+O3: Does chemical reaction dominate over non-reactive quenching?

A VTST Study of the H + O3 and O + HO2 Reactions Using a Six-dimensional DMBE Potential Energy Surface for Ground State HO3

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Quasiclassical Trajectory Study of the Environmental Reaction O + HO₂ → OH + O₂

Dynamics Study of the O + HO₂ Reaction Using Two DMBE Potential Energy Surfaces: The Role of Vibrational Excitation

Dynamics Study of the O + HO₂ Reaction Using Two DMBE Potential Energy Surfaces: The Role of Vibrational Excitation

A VTST Study of the H + O₃ and O + HO₂ Reactions Using a Six-dimensional DMBE Potential Energy Surface for Ground State HO₃