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

Abstract

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.

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

“…Theoretical studies like the exact quantum probabilities for Li+HF and its isotopic variants have been reported by Laganà [12]. In 2012, Li et al have presented the reagent vibration effect for the reaction [13].…”

Effect of ro-vibrational excitation of NeH+on the stereodynamics for the reactions H+NeH+(v= 1−3,j= 1,3,5) → H+2+ Ne

“…[11] Recently, the stereodynamical code developed by Han et al [7][8][9][10] has been renewed and used successfully in many chemical reactions. [12][13][14][15][16][17] In the present work, we use this computational code to explore the product rotational polarization in the title reaction.…”

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

“…By using the QCT method, Li et al investigated the vibrational effect on the Li+HF reaction. [31] Later, Yue et al studied the isotopic effect where the product polarization showed decreasing trends with the increase of the mass. [32] As we know, the reverse reaction is also important for obtaining the reaction mechanism.…”