Quasi-classical trajectory study of the reaction dynamics of Ca(1S0,3P) atoms with CHCl3

Yao, Li; Zhong, Haiyang; Liu, Yonglu; Xia, Wenwen

doi:10.1016/j.chemphys.2009.03.019

Cited by 9 publications

(1 citation statement)

References 44 publications

(75 reference statements)

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“…The asymmetry of P(φ r ) can be described qualitatively by an impulse model. Based on the previous studies, [35,36] it results, most likely, from the repulsive energy between H-Br atoms, which leads to the violation of the symmetry when the reaction occurs. The product angular momentum vector 𝑗 can be written as…”

Section: Resultsmentioning

confidence: 96%

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: 96%

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

et al. 2013

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Theoretical Study of Reagent Rotational Excitation Effect on the Stereodynamics of H + LiF→HF+Li Reaction

Xie¹,

Zhang²,

Shi³

et al. 2014

Chinese Journal of Chemical Physics

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The reagent rotational excitation effect on the stereodynamics of H+LiF→HF+Li is calculated by means of the quasi-classical trajectory method on the Aguado-Paniagua2-potential energy surface (AP2-PES) constructed by Aguado et al. [J. Chem. Phys. 106, 1013 (1997)]. The angular distributions of vector correlations between products and reactants, P (θ r) and P (φ r) are presented. Meanwhile, the four polarization-dependent generalized differential cross sections are computed. The results indicate that the reagent rotational quantum numbers have impact on the vector properties of the title reaction. In addition, the reaction probability has been calculated as well.

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Quasiclassical-Trajectory Investigation on the Isotopic Effect of H(D)+LiF→H(D)F+Li (v= 0–4,j= 0) Reaction

Xie

Zhang

Shi

et al. 2015

Chinese Phys. Lett.

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A quasi-classical trajectory (QCT) method is employed to investigate the scalar properties and vector correlations of H+LiF→HF+Li and D+LiF→DF+Li reactions. The collision energy (𝐸 col = 4-25 kcal/mol) and vibrational excitation effects (𝑣 = 0-4) are studied by using the Aguado-Paniagua2-potential energy surface (AP2-PES) [J. Chem. Phys. 107 (1997) 10085]. The reaction probability, cross section and rate constant are calculated, which demonstrate obvious energy and vibrational excitation dependences in the probability, cross section, and a high-temperature region of the rate constant. In addition, two product angular distributions 𝑃 (𝜃𝑟) and 𝑃 (𝜑𝑟) are calculated to facilitate a deeper insight into vector correlations. The H+LiF→HF+Li and D+LiF→DF+Li reactions reveal strong isotopic effects. Moreover, these scalar and vector results of both the reactions show sensitive behaviors to the changes of vibrational levels and the collision energy.

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Quasi-classical trajectory study of the reaction dynamics of Ca(1S0,3P) atoms with CHCl3

Cited by 9 publications

References 44 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 Study of Reagent Rotational Excitation Effect on the Stereodynamics of H + LiF→HF+Li Reaction

Quasiclassical-Trajectory Investigation on the Isotopic Effect of H(D)+LiF→H(D)F+Li (v= 0–4,j= 0) Reaction

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Quasi-classical trajectory study of the reaction dynamics of Ca(1S0,3P) atoms with CHCl3

Cited by 9 publications

References 44 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 Study of Reagent Rotational Excitation Effect on the Stereodynamics of H + LiF→HF+Li Reaction

Quasiclassical-Trajectory Investigation on the Isotopic Effect of H(D)+LiF→H(D)F+Li (v= 0–4,j= 0) Reaction

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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