Theoretical study of stereodynamics for the reactions Cl+H2/HD/D2

Quasi-classical trajectory (QCT) calculations of H+HLi reaction have been carried out on a new potential energy surface of the ground state reported by Prudente et al. [Chem. Phys. Lett. 2009, 474, 18]. The four polarization-dependent differential cross sections have been carried out in the center of mass (CM) frame at various collision energies. The reaction probability for the depletion channel has been studied over a wide collision energy range. It has been found that the collision energy decreases remarkably reaction probability, which shows the expected behavior of the title reaction belonging to an exothermic barrierless reaction. The results are in good agreement with previous RMP results. The P(θ r ), P(φ r ) and P(θ r , φ r ) distributions, the k−k'− j' correlation and the angular distribution of product rotational vectors are presented in the form of polar plots. The average rotational alignment factor as a function of collision energy is also calculated. The results indicate that the collision energy has a great influence on the polarization of the product rotational angular momentum vector j'.

mentioning

confidence: 99%

Investigation of Stereo-dynamic Properties for the Reaction H+HLi by Quasi-classical Trajectory Approach

Wang¹,

Zhang²,

Jiang³

et al. 2012

“…The center-of-mass (CM) frame 15,17,21 is chosen to describe the vector correlation, and its details are specified as follows. As can be seen in Figure 1, k is the reactant relative velocity parallel to the z-axis, and k represents the product relative velocity.…”

Section: Quasi-classical Trajectory Methodsmentioning

confidence: 99%

“…[14][15][16][17][18][19][20][21][22][23] The vector properties such as orientation and alignment of the product molecules for the reaction A+BC→AB+C were investigated in detail, especially by Han et al. [18][19][20][21]23 Combined with scalar ones, the vector properties can help to reveal the details of the reaction with rich space information. As mentioned above, most of the investigations on the reaction S+H 2 and its inverse reaction H+HS basically deal with the scalar properties.…”

Section: Introductionmentioning

confidence: 99%

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

Liu¹,

Zhai²,

Zhu³

et al. 2013

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.

“…Later, Han et al developed the stereodynamical QCT computational method, 17 and the product rotational polarization of many chemical reactions 19,[21][22][23] has been well studied by this method. In the center-of-mass (CM) frame, the reagent relative velocity vector k is parallel to the z axis while the y axis is perpendicular to the x-z plane containing the initial and final relative velocity vectors, k and k'.…”

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confidence: 99%

“…[21][22][23] The classical Hamilton's equations are integrated numerically for motion in three dimensions. In the present work, the trajectory is initiated in the ν = 0 and j = 0 levels, and the collision energies are 0.6 eV, 1.0 eV and 1.4 eV.…”

mentioning

confidence: 99%

Quasiclassical Trajectory Calculations for the Reaction Ne + H₂⁺→ NeH⁺+ H

Wang¹,

Tian²,

Qu³

et al. 2011

Quasiclassical trajectory (QCT) calculations of Ne + H2+ reaction have been carried out on the adiabatic potential energy surface of the ground state 1 2 A'. The reaction probability of the title reaction for J = 0 has been calculated, and the QCT result is consistent with the previous quantum mechanical wave packet result. Quasiclassical trajectory calculations of the four polarization-dependent differential cross sections have been carried out in the center of mass (CM) frame. The P(θr), P(φr) and P(θr, φr) distributions, the k−k'−j' correlation and the angular distribution of product rotational vectors are presented in the form of polar plots. Due to the well in 1 2 A' PES, the reagent vibrational excitation has greater influence on the polarization of the product rotational angular momentum vectors j' than the collision energy.