Stereodynamics study of the C(3P)+OH(X2Π)→CO(X1Σ+)+H(2S) reaction using a quasiclassical trajectory method

Ding, Yijue; Shi, Ying

doi:10.1016/j.comptc.2010.10.040

Cited by 13 publications

(7 citation statements)

References 35 publications

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“…[32] Furthermore, as discussed in Refs. [42] and [43], the different orientations of 𝑗 are associated with different reaction mechanisms, such as abstraction and insertion mechanisms. As to the title reaction, if the reaction is dominated by the abstraction mechanism, forming the metastable and short lived intermediate H -H-N (the incoming H atom attacks the H atom of the H-N), the product rotational angular momentum 𝑗 will be oriented along a specific direction (for example, the negative direction of the y axis); if the reaction is dominated 023401-3 by the insertion mechanism, forming the stable and long-lived complex H-H -N (the incoming H atom inserted between the H atom and the N atom), the product rotational angular momentum 𝑗 will be oriented along another specific direction (for example, the positive direction of the y axis).…”

Section: Resultsmentioning

confidence: 99%

Stereodynamics study of the H′(²S) + NH(X³Σ⁻) → N(⁴S) + H₂reaction

Wei¹

2014

Chinese Phys. B

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The stereodynamics and reaction mechanism of the H ( 2 S) + NH (X 3 Σ − ) → N( 4 S) + H 2 reaction are thoroughly studied at collision energies in the 0.1 eV-1.0 eV range using the quasiclassical trajectory (QCT) on the ground 4A potential energy surface (PES). The distributions of vector correlations between products and reagents P(θ r ), P(φ r ) and P(θ r , φ r ) are presented and discussed. The results indicate that product rotational angular momentum 𝑗 is not only aligned, but also oriented along the direction perpendicular to the scattering plane; further, the product H 2 presents different rotational polarization behaviors for different collision energies. Furthermore, four polarization-dependent differential cross sections (PDDCSs) of the product H 2 are also calculated at different collision energies. The reaction mechanism is analyzed based on the stereodynamics properties. It is found that the abstraction mechanism is appropriate for the title reaction.

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Section: Resultsmentioning

confidence: 99%

Stereodynamics study of the H′(²S) + NH(X³Σ⁻) → N(⁴S) + H₂reaction

Wei¹

2014

Chinese Phys. B

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“…[19] And the product rotational polarizations under different initial conditions (E col = 1 kcal/mol-46 kcal/mol, v = 0-2, j = 0-10) were found to be qualitatively similar to the product rotational angular momentum mainly aligned to be perpendicular to the reaction plane. [3] As is well known, the polarization degree is significantly influenced by initial conditions. But the optimal initial conditions for offering the most obvious images of the stereodynamical vector properties are still unknown.…”

Section: Introductionmentioning

confidence: 98%

“…It should be noted that the C + OH reaction presents interesting phenomena for combustion in the high temperature range. [3] Despite its short lifetime, the OH radical reacts with a lot of compounds and acts as a cleaner of the atmosphere, because it can finish the transformation of the active species into inactive ones. [4] Unfortunately, the difficulty in performing any experiments on some conditions such as low temperature keeps us away from investigating this class of reaction in the laboratory.…”

Section: Introductionmentioning

confidence: 99%

“…And the possible correlations among them for a thorough picture could be formed as well. [2,3,16,20,21] Up to now, the product rotational polarization of the title reaction has been investigated in a wide range of collision energies (1 kcal/mol-46 kcal/mol). [19] And the product rotational polarizations under different initial conditions (E col = 1 kcal/mol-46 kcal/mol, v = 0-2, j = 0-10) were found to be qualitatively similar to the product rotational angular momentum mainly aligned to be perpendicular to the reaction plane.…”

Section: Introductionmentioning

confidence: 99%

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Theoretical prediction of the optimal conditions for observing the stereodynamical vector properties of the C(³P) + OH (X²Π) → CO(X¹Σ⁺) + H(²S) reaction

Yuan-Peng¹,

Zhao²,

Shun-huai³

et al. 2013

Chinese Phys. B

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The best optimal initial reactant state and collision energy for observing the stereodynamical vector properties of the title reaction in the ground electronic state X 2 A potential energy surface (PES) [Zanchet et al. 2006 J. Phys. Chem. A 110 12017] are theoretically predicted using the quasi-classical trajectory (QCT) method for the first time. The calculated results reveal that the smallest value of the rotational quantum number j, larger vibrational quantum number v, and the lower strength of collision energy should be selected for offering the most obvious picture about the stereodynamical vector properties. Polarization-dependent differential cross sections and the angular momentum alignment distribution, P(θ r ) and P(Φ r ) in the center-of-mass frame, are obtained to gain an insight into the alignment and orientation of the product molecules. The rotational angular momentum vector j of CO is aligned to be perpendicular to reagent relative velocity k. The product polarizations align along the y axis, pointing to the positive direction of the y axis. A new method is developed to investigate massive reactions with various initial states and to further study the vector properties of the fundamental reactions in detail.

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“…13 To expound more light on chemical reactions and explain the dynamical characteristics of the experimental measurements, the quasi-classical trajectory (QCT) method has been widely employed to study product polarizations. [15][16][17][18][19][20][21] In 1996, Han and co-workers 15 carried out the energy barrier effect on product alignment of different mass combination reactions by applying the QCT method. Later, Chen et al investigated the isotopic effect and vector correlations of the H + D 2 reaction, which showed sensitive results.…”

Section: Introductionmentioning

confidence: 99%

Vibrational excitation influence on the H + BrO → HBr + O reaction: a quasi-classical trajectory investigation

et al. 2015

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Quasi-classical trajectory calculations are employed to investigate the vibrational excitation effect on the scalar and vector properties of the H + BrO ¡ HBr + O reaction using a X 1 A= state ab initio potential energy surface (J. Chem. Phys. 2000, 113, 4598). The reaction probability, cross section, and rate constant are carried out with the effect of the collision energy (E col = 0.1-6 kcal/mol) and vibrational levels (v = 0-3). A significant vibrational dependency has been observed in the reaction probability and cross section at a relatively low collision energy area and has also been found in a low-temperature (T < 150 K) region of the rate constant. In addition, two product angular distributions, P( r ) and P( r ), and two generalized polarization-dependent differential cross sections, PDDCS 00 and PDDCS 20 , are calculated as well. All of these scalar and vector properties have shown sensitive behaviors to the vibrational levels.Résumé : Nous avons employé des calculs selon la méthode des trajectoires quasi classiques pour étudier les effets de l'excitation vibrationnelle sur les propriétés scalaires et vectorielles de la réaction H + BrO ¡ HBr + O, en utilisant une surface d'énergie potentielle ab initio de l'état X 1 A= (J. Chem. Phys. 2000, 113, 4598). Les calculs de la probabilité de réaction, de la section droite et de la constante de vitesse sont effectués en tenant compte de l'effet de l'énergie de collision (E col = 0,1-6 kcal/mol) et des niveaux vibrationnels (v = 0-3). Nous avons constaté une dépendance vibrationnelle étroite de la probabilité de réaction et de la section droite dans une zone d'énergie de collision relativement basse. Cette dépendance a aussi été constatée dans une région de basses températures (T < 150 K) de la constante de vitesse. Par ailleurs, nous avons aussi calculé deux distributions angulaires des produits, P( r ) et P( r ), et deux sections droites différentielles généralisées dépendantes de la polarisation, PDDCS 00 et PDDCS 20 . Toutes ces propriétés scalaires et vectorielles se sont révélées sensibles aux niveaux vibrationnels. [Traduit par la Rédaction]Mots-clés : méthode des trajectoires quasi classiques, section droite, constante de vitesse, distributions angulaires des produits.

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Stereodynamics study of the C(3P)+OH(X2Π)→CO(X1Σ+)+H(2S) reaction using a quasiclassical trajectory method

Cited by 13 publications

References 35 publications

Stereodynamics study of the H′(²S) + NH(X³Σ⁻) → N(⁴S) + H₂reaction

Stereodynamics study of the H′(²S) + NH(X³Σ⁻) → N(⁴S) + H₂reaction

Theoretical prediction of the optimal conditions for observing the stereodynamical vector properties of the C(³P) + OH (X²Π) → CO(X¹Σ⁺) + H(²S) reaction

Vibrational excitation influence on the H + BrO → HBr + O reaction: a quasi-classical trajectory investigation

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Stereodynamics study of the C(3P)+OH(X2Π)→CO(X1Σ+)+H(2S) reaction using a quasiclassical trajectory method

Cited by 13 publications

References 35 publications

Stereodynamics study of the H′(2S) + NH(X3Σ−) → N(4S) + H2reaction

Stereodynamics study of the H′(2S) + NH(X3Σ−) → N(4S) + H2reaction

Theoretical prediction of the optimal conditions for observing the stereodynamical vector properties of the C(3P) + OH (X2Π) → CO(X1Σ+) + H(2S) reaction

Vibrational excitation influence on the H + BrO → HBr + O reaction: a quasi-classical trajectory investigation

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Stereodynamics study of the H′(²S) + NH(X³Σ⁻) → N(⁴S) + H₂reaction

Stereodynamics study of the H′(²S) + NH(X³Σ⁻) → N(⁴S) + H₂reaction

Theoretical prediction of the optimal conditions for observing the stereodynamical vector properties of the C(³P) + OH (X²Π) → CO(X¹Σ⁺) + H(²S) reaction