Quasi‐classical trajectory stereodynamics study of the Li + HF(v = 0, j = 0) → LiF + H reaction

Abstract

ABSTRACT:In this work, quasi-classical trajectory (QCT) calculations for the Li ϩ HF (v ϭ 0, j ϭ 0) 3 LiF ϩ H reaction, on the Aguado-Paniagua2-potential energy surface (AP2-PES) constructed by Aguado et al. (Aguado et al., J Chem Phys 1997, 107, 10085), have been performed to study the vector properties of the products. The dihedral angle distribution P( r ) characterizing the k-k-j correlation and the P( r ) distribution characterizing the k-j correlation are calculated and discussed. Furthermore, the angular distribution P( r , r ) of product rotational vectors plotted in polar form in r and r is presented. Finally, the average rotational alignment factor ϽP 2 (cos r )Ͼ is calculated over a collision energy range of 20 -450 meV to investigate the variation of the rotational alignment with collision energy.

Stereodynamics of the Ca + HCl → CaCl + H molecular reaction imposed by the rotational‐excited states of HCl

“…Many theoretical investigations based on the quasiclassical trajectory (QCT), time‐dependent wave packet or quantum dynamics calculation, and density functional theory have been carried out to explore novel reactions. [ 1–12 ]…”

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

“…[4] Yuan and Zhao studied the vector properties of the products, and investigated the variation of the rotational alignment with collision energy by QCT calculations on a Aguado-Paniagua2-potential energy surface (AP2-PES). [14] However, to the best of our knowledge, the vibration effects on the vector properties of the title reaction have never been carried out so far.…”

Stereodynamics Study of Li+HF/DF/TF→LiF+H/D/T Reactions onX2A′ Potential Energy Surface

“…[20] In 2005, Wecka and Balakrishnan [21] presented the quantum reactive scattering calculations for the scattering process for zero total angular momentum at low and ultralow temperatures. In 2010, Yuan and Zhao [22] studied the vector properties of the products of Li+HF system based on AP2-PES(1997), exploring the dihedral angle distribution 𝑃 (𝜑 𝑟 ) character-izing the 𝑘-𝑘 ′ -𝑗 ′ correlation and the 𝑃 (𝜃 𝑟 ) distribution characterizing the 𝑘-𝑗 ′ correlation. Wangtao and Yue [23] studied the product polarization and isotope effects of reaction F+LiH on the same PES and concluded that the isotope substitution has more effect on the orientation degree of the product LiF perpendicular to the scattering plane.…”