Quasi-classical trajectory approach to the O(
                    <sup>1</sup>
                    D)+HBr→OH+Br reaction stereo-dynamics on X
                    <sup>1</sup>
                    A′ potential energy surface

李红,; 郑斌,; 尹吉庆,; 孟庆田,

doi:10.1088/1674-1056/20/12/123401

Cited by 10 publications

(4 citation statements)

References 41 publications

(23 reference statements)

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“…Therefore, the product molecular rotational angular momentum vector 𝑗 tends to be weakly aligned and oriented along the y axis with the increase of vibrational quantum number. [37][38][39][40][41][42][43][44] P(φ In order to further support the above-mentioned findings associated with the influence of the vibrational quantum number, the distributions of P(θ r , φ r ) averaged over all the scattering angles are plotted. For simplicity and without loss of generality, we show in Fig.…”

Section: Resultsmentioning

confidence: 89%

The reagent vibrational excitation effect on the stereodynamics of the reaction O(¹D)+ HBr → OH + Br

et al. 2013

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Calculations on the dynamics of the reaction O(1D) + HBr → OH + Br are performed on the ab initio potential energy surfaces (PESs) of the ground state given by Peterson [Peterson K A J. Chem. Phys. 113 4598 (2000)] using the quasi-classical trajectory (QCT) method. The product distribution of the dihedral angle, P(φr), and that of the angle between k and j′, P (θr), are presented in three dimensions. Moreover, we also investigate the reagent vibrational excitation effects on the two polarization-dependent generalized differential cross sections (PDDCS), PDDCS00 and PDDCS20, in the center-of-mass frame. The results indicate that the vector properties are sensitive to the reagent vibrational quantum number.

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Section: Resultsmentioning

confidence: 89%

The reagent vibrational excitation effect on the stereodynamics of the reaction O(¹D)+ HBr → OH + Br

et al. 2013

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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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“…An accurete potential energy surface (PES) is suitable for dynamics and kinetics studies. [21][22][23][24] Recently, Li and Varandas [25] reported a double many-body expansion (DMBE) global PES for the ground state of ammonia. The predicted DMBE inversion barrier of 2033.5 cm −1 is clearly in very good agreement with the result of 2029.4 cm −1 obtained by fitting the dense grid of ab initio points close to the equilibrium geometry and D 3h saddle point.…”

Section: Introductionmentioning

confidence: 99%

Accurate equilibrium inversion barrier of ammonia by extrapolation to the one-electron basis set limit

Li¹,

Song²,

Ma³

2014

Chinese Phys. B

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A scheme based on treating uniform singlet-pair and triplet-pair interactions is suggested to extrapolate electron correlation energy of ammonia, calculated at two basis-set levels of ab initio theory in the infinite one-electron basis-set limit. The dual-level method is tested on the extrapolation of the full correlation in coupled-cluster singles and doubles and in the case also a noniterative perturbative correction for connected triple energies for the C 3v and D 3h structures of ammonia, with correlation-consistent basis sets of the type cc-pVXZ (X = D, T, Q, 5, 6) and aug-cc-pVXZ (X = D, T, Q, 5). For testing and comparison purposes, the energies reported by Klopper [J. Comput. Chem. 22 1306 (2001)] have been taken. From a corresponding extrapolation of CCSD(T)/AVXZ energies for X = 4, 5, we obtain total inversion barriers of 1833.87 cm −1 /1832.33 cm −1 for the two/three-parameter extrapolation rules, which are in good agreement with other theoretical extrapolation and empirical values in the literature.

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Quasi-classical trajectory approach to the O( ¹ D)+HBr→OH+Br reaction stereo-dynamics on X ¹ A′ potential energy surface

Abstract: Hong( ), Zheng Bin( ), Yin Ji-Qing( ), and Meng Qing-Tian( )

Cited by 10 publications

References 41 publications

The reagent vibrational excitation effect on the stereodynamics of the reaction O(¹D)+ HBr → OH + Br

The reagent vibrational excitation effect on the stereodynamics of the reaction O(¹D)+ HBr → OH + Br

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

Accurate equilibrium inversion barrier of ammonia by extrapolation to the one-electron basis set limit

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Quasi-classical trajectory approach to the O( 1 D)+HBr→OH+Br reaction stereo-dynamics on X 1 A′ potential energy surface

Abstract: Hong( ), Zheng Bin( ), Yin Ji-Qing( ), and Meng Qing-Tian( )

Cited by 10 publications

References 41 publications

The reagent vibrational excitation effect on the stereodynamics of the reaction O(1D)+ HBr → OH + Br

The reagent vibrational excitation effect on the stereodynamics of the reaction O(1D)+ HBr → OH + Br

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

Accurate equilibrium inversion barrier of ammonia by extrapolation to the one-electron basis set limit

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Quasi-classical trajectory approach to the O( ¹ D)+HBr→OH+Br reaction stereo-dynamics on X ¹ A′ potential energy surface

The reagent vibrational excitation effect on the stereodynamics of the reaction O(¹D)+ HBr → OH + Br

The reagent vibrational excitation effect on the stereodynamics of the reaction O(¹D)+ HBr → OH + Br

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