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

Abstract

Abstract In this work, quasi‐classical trajectory (QCT) calculations for the Li + HF ( v = 0, j = 0) → LiF + 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 (ϕ r ) characterizing the k‐k′‐j′ correlation and the P (θ r ) distribution characterizing the k‐j′ correlation are calculated and discussed. Furthermore, the angular distribution P (θ r , ϕ r ) of product rotational vectors plotted in polar form in θ r and ϕ r is presented. Finally, the average rotational alignment factor &lt;P 2 (cosθ r )&gt; is calculated over a collision energy range of 20–450 meV to investigate the variation of the rotational alignment with collision energy. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010