Quasiclassical trajectory study of the rotational distribution for the O+NO(<i>v</i> = 0) fundamental vibrational excitation

Galvão, Breno R. L.; Corzo-Espinoza, J. A.; Caridade, P. J. S. B.; Varandas, A. J. C.

doi:10.1002/kin.20560

Cited by 3 publications

(3 citation statements)

References 44 publications

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“…Both the excitation and the relaxation reaction has been studied over a wide temperature range (see ), and the rate constant is known probably within a factor of two. Calculations with this reaction added to the reaction mechanism confirms the assumption of Bowman that the vibrational states of NO are rapidly equilibrated, and modeling predictions are not sensitive to the relaxation rate constant.…”

Section: Resultsmentioning

confidence: 99%

Formation of NO from N₂/O₂ Mixtures in a Flow Reactor: Toward an Accurate Prediction of Thermal NO

Abián

Alzueta

Glarborg

2015

Int J of Chemical Kinetics

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We have conducted flow reactor experiments for NO formation from N2/O2 mixtures at high temperatures and atmospheric pressure, controlling accurately temperature and reaction time. Under these conditions, atomic oxygen equilibrates rapidly with O2. The experimental results were interpreted by a detailed chemical model to determine the rate constant for the reaction N2 + O ⇌ NO + N (R1). We obtain k1 = 1.4 × 1014 exp(−38,300/T) cm3 mol−1 s−1 at 1700–1800 K, with an error limit of ±30%. This value is 25% below the recommendation of Baulch et al. for k1, while it corresponds to a value k1b of the reverse reaction 25% above the Baulch et al. evaluation. Combination of our results with literature values leads to a recommended rate constant for k1b of 9.4 × 1012 T0.14 cm3 mol−1 s−1 over 250–3000 K. This value, which reconciles the differences between the forward and reverse rate constant, is recommended for use in kinetic modeling.

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Section: Resultsmentioning

confidence: 99%

Formation of NO from N₂/O₂ Mixtures in a Flow Reactor: Toward an Accurate Prediction of Thermal NO

Abián

Alzueta

Glarborg

2015

Int J of Chemical Kinetics

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“…In fact, early work by Kaplan et al has shown that such a reversibility condition may be applicable to vibrational excitation if the reactants are thermalized. On the other hand, a quasiclassical dynamics study of the excitation process O + NO( v = 0 → 1) concluded that such a method can be statistically challenging and the microreversibility process applicable only if the translational and rotational thermal conditions are verified both for the reactants and products . Experimental work by Hwang has additionally shown that such an assumption is valid.…”

Section: Introductionmentioning

confidence: 99%

The O + NO(v) Vibrational Relaxation Processes Revisited

Caridade

Mota

et al. 2018

J. Phys. Chem. A

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We have carried out a quasiclassical trajectory study of the O + NO( v) energy transfer process using DMBE potential energy surfaces for the ground-states of the A' andA″ manifolds. State-to-state vibrational relaxation rate constants have been computed over the temperature range 298 and 3000 K and initial vibrational states between v = 1 and 9. The momentum-Gaussian binning approach has been employed to calculate the probability of the vibrational transitions. A comparison of the calculated state-to-state rate coefficients with the results from experimental studies and previous theoretical calculations shows the relevance of the 1 A″ potential energy surface to the title vibrational relaxation process.

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“…The construction of global PESs for the 1 2 A″ state has also been a subject of interest, mostly due to investigations employing reaction dynamics of the NO vibrational relaxation ,,− via reactions and , as well as the exchange and recombination reactions . Duff and Sharma have build PESs for both 1 2 A′ and 1 2 A″ states by adding an extra term to existing London–Erying–Polanyi–Sato (LEPS) forms.…”

Section: Introductionmentioning

confidence: 99%

Ab Initio-Based Global Double Many-Body Expansion Potential Energy Surface for the First²A″ Electronic State of NO₂

2012

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An ab initio-based global double many-body expansion potential energy surface is reported for the first electronic state of the NO(2)((2)A") manifold. Up to 1700 ab initio energies have been employed to map the full configuration space of the title molecule, including stationary points and asymptotic channels. The calculated grid energies have been scaled to account for the incompleteness of the basis set and truncation of the MRCI expansion and fitted analytically with a total root-mean-squared-deviation smaller than 1.0 kcal mol(-1). The lowest point of the potential energy surface corresponds to the (2)B(1) linear minimum, which is separated from the C(s) distorted minimum by a C(2v) barrier of ≈9.7 kcal mol(-1). As usual, the proposed form includes a realistic representation of long-range interactions. Preliminary work indicates its reliability for reaction dynamics.

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Quasiclassical trajectory study of the rotational distribution for the O+NO(v = 0) fundamental vibrational excitation

Cited by 3 publications

References 44 publications

Formation of NO from N₂/O₂ Mixtures in a Flow Reactor: Toward an Accurate Prediction of Thermal NO

Formation of NO from N₂/O₂ Mixtures in a Flow Reactor: Toward an Accurate Prediction of Thermal NO

The O + NO(v) Vibrational Relaxation Processes Revisited

Ab Initio-Based Global Double Many-Body Expansion Potential Energy Surface for the First²A″ Electronic State of NO₂

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Quasiclassical trajectory study of the rotational distribution for the O+NO(v = 0) fundamental vibrational excitation

Cited by 3 publications

References 44 publications

Formation of NO from N2/O2 Mixtures in a Flow Reactor: Toward an Accurate Prediction of Thermal NO

Formation of NO from N2/O2 Mixtures in a Flow Reactor: Toward an Accurate Prediction of Thermal NO

The O + NO(v) Vibrational Relaxation Processes Revisited

Ab Initio-Based Global Double Many-Body Expansion Potential Energy Surface for the First2A″ Electronic State of NO2

Contact Info

Product

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About

Formation of NO from N₂/O₂ Mixtures in a Flow Reactor: Toward an Accurate Prediction of Thermal NO

Formation of NO from N₂/O₂ Mixtures in a Flow Reactor: Toward an Accurate Prediction of Thermal NO

Ab Initio-Based Global Double Many-Body Expansion Potential Energy Surface for the First²A″ Electronic State of NO₂