Influence of the collision energy and isotopic variant on the stereodynamics of reaction H+BrF→HBr+F

“…The calculation method we used in this study is the same as the one used in Refs. [29]- [38]. In our calculation, we integrate the classical Hamilton equations in three dimensions.…”

Section: Theorymentioning

confidence: 99%

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

李红¹,

郑斌²,

尹吉庆³

et al. 2011

“…A number of quasi-classical trajectory (QCT), time-independent quantum dynamics, and time-dependent wave packet calculations have been carried out to explore the collision reaction processes over the last two years. [1][2][3][4][5][6][7][8] Being a typical reaction of the "Harpoonlike" model mechanism, [9] the Ca + HCl reaction that involves an alkaliearth atom and a hydrogen halide has been considered to analyze the influences of the initial state on the reactants and the final state distribution. Moreover, the reactions M + HX → MX + H (M = Be, Mg, Ca, Sr, Ba; X = F, Cl, Br, I) show interesting dynamical features, and many studies of this reaction family have been performed theoretically and experimentally.…”

Section: Introductionmentioning

confidence: 99%

The collision energy effect on the stereodynamics of the Ca + HCl→CaCl + H reaction

Wang¹,

Yang²,

Liang³

et al. 2013

The stereodynamics of the reaction of Ca + HCl are calculated at three different collision energies based on the potential energy surface [Verbockhaven G et al. 2005 J. Chem. Phys. 122 204307] using quasi-classical trajectory theory. The polarization-dependent differential cross sections (PDDCSs) (2π/σ)(dσ00/dωt), (2π/σ)(dσ20/dωt), (2π/σ)(dσ22+/dωt), (2π/σ)(dσ21−/dωt) and the distributions of P(θr), P(φr), and P(θr,φr) are calculated. The results indicate that the rotational polarization of the CaCl product presents different characteristics for the different collision energies, and the effects of the collision energy on the vector potential, including the alignment, orientation, and PDDCSs, are not obvious.

Influence of reagent vibration on the stereodynamics of the Li + HF → LiF + H reaction

李淑娟¹,

石英²,

解廷献³

et al. 2012

We investigate the influence of reagent vibration on the stereodynamics of the title reaction by the quasi-classical trajectory on the Aguado-Paniagua2-potential energy surface developed by Aguado et al. (J. Chem. Phys. 1997 106 1013). The cross sections and reaction probability as functions of the reagent vibration are calculated in the centre-of-mass frame. The product angular distributions of p(θr), p(φr), and p(θr,φr), which reflect the vector correlation, are also presented and discussed. The results indicate that the vector properties are sensitively affected by the vibrational excitation.