Verification of theoretical models of chemical exchange reactions on the basis of quasiclassical trajectory calculations

Pogosbekian, M. Ju.; Sergievskaia, A.L.; Лосев, С. А.

doi:10.1016/j.chemphys.2006.07.027

Cited by 14 publications

(2 citation statements)

References 16 publications

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“…These types of models have been extensively reviewed in literature. 13,31 One of the most general models based entirely on theoretical considerations is the adiabatic dissociation model ͑ADM͒ in Chernyi et al 13 This model assumes that the energy states are distributed according to the Boltzmann distribution for the internal modes and the Maxwell distribution for the translational modes. The vibrational modes and the translational modes are each characterized by a single but distinct temperature.…”

Section: Comparison To Nonequilibrium Reaction Modelsmentioning

confidence: 99%

A kinetic-theory approach for computing chemical-reaction rates in upper-atmosphere hypersonic flows

Gallis¹,

Bond²,

Torczynski³

2009

The Journal of Chemical Physics

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Recently proposed molecular-level chemistry models that predict equilibrium and nonequilibrium reaction rates using only kinetic theory and fundamental molecular properties (i.e., no macroscopic reaction-rate information) are investigated for chemical reactions occurring in upper-atmosphere hypersonic flows. The new models are in good agreement with the measured Arrhenius rates for near-equilibrium conditions and with both measured rates and other theoretical models for far-from-equilibrium conditions. Additionally, the new models are applied to representative combustion and ionization reactions and are in good agreement with available measurements and theoretical models. Thus, molecular-level chemistry modeling provides an accurate method for predicting equilibrium and nonequilibrium chemical-reaction rates in gases.

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Section: Comparison To Nonequilibrium Reaction Modelsmentioning

confidence: 99%

A kinetic-theory approach for computing chemical-reaction rates in upper-atmosphere hypersonic flows

Gallis¹,

Bond²,

Torczynski³

2009

The Journal of Chemical Physics

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show abstract

“…To obtain state-to-state rate constants, it is necessary to use dynamic calculation methods based either on solving the equations of classical mechanics (for example, the method of quasi-classical trajectories (QCT) [24]), or on solving the equations of quantum dynamics of the system under study (for example, the real wave packets method [25]). The latter group of methods is quite difficult to implement even for simple atom-diatom systems, therefore, the main method for estimating the state-to-state rate constants used in most studies is the QCT method [26][27][28][29][30][31][32]. Therefore, in this paper the implementation and application of the QCT method will be consider.…”

Section: Introductionmentioning

confidence: 99%

State-to-State Rate Constants for the O(3P)+H2(v) System: Quasiclassical Trajectory Calculations

Pelevkin,

Arsentiev,

Kadochnikov

et al. 2023

Preprint

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The rate constants of elementary processes in the atom-diatom system O(3P)+H2(v), including the processes of vibrational relaxation and dissociation, were studied using the quasi-classical trajectory method. All calculations were carried out along the ground potential energy surface (PES) 3A′′ that was approximated by a neural network. Approximation data were obtained using ab initio quantum chemistry methods at the extended multi-configuration quasi-degenerate second-order perturbation theory XMCQDPT2 in a basis set limit. The calculated cross sections of the reaction channels are in good agreement with the literature data. A complete set of state-to-state rate constants was obtained for the metathesis reaction, the dissociation and VT relaxation of the H2 molecule upon collision with an O atom. According to this data Arrhenius approximations over a wide temperature range were obtained for the thermal rate constants of considered processes. Data obtained on the dissociation constants and VT relaxation of vibrationally excited H2 molecules can be used in constructing kinetic models describing the oxidation of hydrogen at high temperatures or highly nonequilibrium conditions.

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Dissociation–recombination models in hypersonic boundary layer flows

2007

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Verification of theoretical models of chemical exchange reactions on the basis of quasiclassical trajectory calculations

Cited by 14 publications

References 16 publications

A kinetic-theory approach for computing chemical-reaction rates in upper-atmosphere hypersonic flows

A kinetic-theory approach for computing chemical-reaction rates in upper-atmosphere hypersonic flows

State-to-State Rate Constants for the O(3P)+H2(v) System: Quasiclassical Trajectory Calculations

Dissociation–recombination models in hypersonic boundary layer flows

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