The stereodynamics of the O (D-1) plus HCl reaction and its isotopic variants (DCl)

Wei, Qiang; Li, Tie; Zhou, Bo; Wu, Victor Wei‐Keh

doi:10.1016/j.theochem.2009.07.033

Cited by 10 publications

(3 citation statements)

References 37 publications

(68 reference statements)

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“…The stereodynamic calculation method as well as code is the same as that used in Refs. [11][12][13][28][29][30][31][32][33][34][35][36][37][38][39][40][41]. It is an efficient six-order symplectic integration procedure with energy conservation checked [13,33,36,37].…”

Section: Methodology and Computationmentioning

confidence: 99%

Quasi-classical trajectory calculation of the isotopic effect on integral cross sections and alignments of O(3P)+HD→OH+D and OD+H at Erel=0.2–1.0eV

Chung²,

Kure³

2010

Journal of Molecular Structure

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Section: Methodology and Computationmentioning

confidence: 99%

Quasi-classical trajectory calculation of the isotopic effect on integral cross sections and alignments of O(3P)+HD→OH+D and OD+H at Erel=0.2–1.0eV

Chung²,

Kure³

2010

Journal of Molecular Structure

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“…All of these angles can be generated from the QCT dynamical calculations where the Hamiltonian motion equation is numerically solved by an efficient six-order symplectic integration procedure. Then, with the following expansion expressions, 11,12,[43][44][45][46][47] the stereodynamical quantities can be further generated,…”

Section: Extraction Of Stereodynamical Quantities From Qct Dynamical ...mentioning

confidence: 99%

Product rotational angular momentum polarization in the H + FCl(v = 0–5, j = 0, 3, 6, 9) → HF + Cl reaction

2011

Phys. Chem. Chem. Phys.

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The product alignment and orientation of the title reaction on the ground potential energy surface of 1 (2)A' have been studied using the quasi-classical trajectory method. The calculations were carried out for case (a) at collision energies of 0.5-20 kcal mol(-1) with the initially rovibrational state of the reagent FCl molecule being at the v = 0 and j = 0 level to especially reveal in detail the dependence of the product integral cross section on collision energy. Further calculations at the collision energy of 15 kcal mol(-1) for case (b) at v = 0-5, and j = 0, and (c) at v = 0, and j = 3, 6, 9 initial states were carried out to reveal the effect of initially vibrational and rotational excitations on stereodynamics, respectively. Possessing final relative velocity k' (defined as a vector in the xz-plane), product alignment perpendicular to the reagent relative velocity vector k (defined as z- or parallel to the z-axis), for case (a) is found to be weaker at all collision energies, for case (b) is found to be vibrationally enhanced by the reactant molecule FCl, but for case (c), rather insensitive to initially rotational excitation. The rotational vector of product molecular orientation pointing to either negative or positive direction of the y-axis in the center of mass frame, e.g. origin of the coordinate system, is enhanced by collision energies regarding to 0.5-20 kcal mol(-1), while it becomes weaker at higher vibrational (v = 0-5) or rotational (j = 0, 3, 6, 9) excitation levels. Effects of collision energies and of rotational excitation at these collision energies, with 15 kcal mol(-1) as an example on the calculated PDDCSs are also shown and discussed. Detailed plots P(φ(r)) in the range of 0 ≤φ(r)≤ 360(o), and P(θ(r), φ(r)) in the ranges of 0 ≤θ(r)≤ 180° and 0 ≤φ(r)≤ 360° at collision energies 0.5-20 kcal mol(-1) have been presented. Overall, results of PDDCSs of the product alignment and product orientation at these collision energies in the title reaction are not very strongly distinguishable.

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“…The program "Symplectic" of the QCT method, which is the same as that used for previous work, [49,50,[62][63][64][66][67][68][69][70][71][72][73][74][75][76] has been applied to the title reactions. The DHTSN PES is inserted into this program as one of the input data sets.…”

Section: Introductionmentioning

confidence: 99%

Translational, vibrational, rotational enhancements and alignments of reactions H + ClF (v= 0–5,j= 0,3,6,9) → HCl + F and HF + Cl, atE_rel= 0.5–20 kcal/mol

Chao

2013

Chinese Phys. B

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Quasi-classical trajectory calculations of the title reactions H + ClF (v = 0–5, j = 0,3,6,9) → HCl + F and H + ClF (v = 0–5, j = 0,3,6,9) → HF + Cl at Erel = 0.5 kcal/mol–20 kcal/mol on ground potential energy surface DHTSN of 1 2A′ [M. P. Deskevich, M. Y. Hayes, K. Takahashi, R. T. Skodje and D. J. Nesbitt, J. Chem. Phys. 124, 224303 (2006)] are performed. Potential energy surfaces derived from DHTSN for the title reactions are obtained, and compared with that of DHTSN for the reaction F + HCl → HF + Cl. Both potential energy surfaces have an early barrier pattern. Integral cross sections and alignments of product molecules HCl and HF dependent on the internal energy states v and j of reactant molecule ClF are obtained and compared. Translational, vibrational, and rotational energy specific translational enhancements of the reactant molecule ClF of the title reactions are found. Reaction mechanisms of the title reactions according to the respective potential energy contours are further found and explained. Reasons of simultaneous translational and vibrational enhancements are clarified.

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The stereodynamics of the O (D-1) plus HCl reaction and its isotopic variants (DCl)

Cited by 10 publications

References 37 publications

Quasi-classical trajectory calculation of the isotopic effect on integral cross sections and alignments of O(3P)+HD→OH+D and OD+H at Erel=0.2–1.0eV

Quasi-classical trajectory calculation of the isotopic effect on integral cross sections and alignments of O(3P)+HD→OH+D and OD+H at Erel=0.2–1.0eV

Product rotational angular momentum polarization in the H + FCl(v = 0–5, j = 0, 3, 6, 9) → HF + Cl reaction

Translational, vibrational, rotational enhancements and alignments of reactions H + ClF (v= 0–5,j= 0,3,6,9) → HCl + F and HF + Cl, atE_rel= 0.5–20 kcal/mol

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The stereodynamics of the O (D-1) plus HCl reaction and its isotopic variants (DCl)

Cited by 10 publications

References 37 publications

Quasi-classical trajectory calculation of the isotopic effect on integral cross sections and alignments of O(3P)+HD→OH+D and OD+H at Erel=0.2–1.0eV

Quasi-classical trajectory calculation of the isotopic effect on integral cross sections and alignments of O(3P)+HD→OH+D and OD+H at Erel=0.2–1.0eV

Product rotational angular momentum polarization in the H + FCl(v = 0–5, j = 0, 3, 6, 9) → HF + Cl reaction

Translational, vibrational, rotational enhancements and alignments of reactions H + ClF (v= 0–5,j= 0,3,6,9) → HCl + F and HF + Cl, atErel= 0.5–20 kcal/mol

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Translational, vibrational, rotational enhancements and alignments of reactions H + ClF (v= 0–5,j= 0,3,6,9) → HCl + F and HF + Cl, atE_rel= 0.5–20 kcal/mol