Study of the H+HS reaction on a newly built potential energy surface using the quasi-classical trajectory method

Meng-Meng, Bai; Ge, Meihua; Yang, Huan; Zheng, Yujun

doi:10.1088/1674-1056/21/12/123401

Cited by 9 publications

(7 citation statements)

References 33 publications

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“…These calculations were performed by applying a standard QCT-stereodynamics procedure that has been successfully used to study a great many of collision reactions. [27][28][29][30][31][32][33][34][35][36][37] The classical Hamilton equations are numerically integrated in three dimensions. We carry out the calculations of the prod-uct rotational polarization with the initial rotational quantum number j = 0 and initial vibrational number v = 0.…”

Section: Quasi-classical Trajectory Calculationsmentioning

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: Quasi-classical Trajectory Calculationsmentioning

confidence: 99%

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

Wei¹

2014

Chinese Phys. B

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“…All the calculations on the C + OH reaction in this paper are performed using the QCT code written by Han and coworkers, [17,[22][23][24][25][26][27] and the QCT method used here is similar to that described therein. We summarize here only the most relevant details to the present study.…”

Section: Computational Aspects 21 Quasi-classical Trajectory Calculat...mentioning

confidence: 99%

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 Though the collision energy effect on the stereo-dynamics of the title reaction has been studied by Bai et al, 24 we argue that the reaction is so significant in dynamical features that it merits further study. In this paper, the ro-vibrational distributions at lower collision energies have been obtained, which are entirely different from the vibrational distributions at higher collision energies.…”

Section: Introductionmentioning

confidence: 76%

“…To our best knowledge, only one study has been reported thus far concerning the stereo-dynamics of the reaction H+HS. Bai et al 24 performed the QCT calculations on both the H+HS→H 2 +S and H+SH'→HS+H' reactions. The scalar properties including the reaction probability and integral cross section are calculated in their work, the vector correlations such as k-k', k-j' and k-k'-j' are presented as well.…”

Section: Introductionmentioning

confidence: 99%

The Influence of Collision Energy on the Reaction H+HS→H₂+S

Liu¹,

Zhai²,

Zhu³

et al. 2013

Bulletin of the Korean Chemical Society

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Quasi-classical trajectory calculations have been carried out for the reaction H+HS by using the newest triplet 3 A" potential energy surface (PES). The effects of the collision energy and reagent initial rotational excitation are studied. The cross sections and thermal rate constants for the title reaction are calculated. The results indicate that the integral cross sections (ICSs) are sensitive to the collision energy and almost independent to the initial rotational states. The ro-vibrational distributions for the product H2 at different collision energies are presented. The investigations on the vector correlations are also performed. It is found that the collision energies play a postive role on the forward scatter of the product molecules. There is a negative influence on both the alignment and orientation of the product angular momentum for low collision energy at low energy region. Whereas the influence of collision energy is not obvious at high energy region.

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Study of the H+HS reaction on a newly built potential energy surface using the quasi-classical trajectory method

Cited by 9 publications

References 33 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

The Influence of Collision Energy on the Reaction H+HS→H₂+S

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Study of the H+HS reaction on a newly built potential energy surface using the quasi-classical trajectory method

Cited by 9 publications

References 33 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

The Influence of Collision Energy on the Reaction H+HS→H2+S

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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

The Influence of Collision Energy on the Reaction H+HS→H₂+S