Quasi-classical trajectory study of the dynamics of the reaction F + DCl (v = 0, j = 0) → DF + Cl

✍ Scribed by Shuhui Yin; Mingxing Guo; Hong Gao; Xuesong Xu; Lei Li

• Publisher: Elsevier
• Year: 2011
• Tongue: English
• Weight: 661 KB
• Volume: 967
• Category: Article
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2011.03.047

✦ Synopsis

Theoretical studies of the dynamics of the reaction F + DCl(v = 0, j = 0) ? DF + Cl are performed with quasi-classical trajectory (QCT) method on a recently computed 1 2 A 0 ground-state surface reported by Deskevich et al. [33]. The calculated QCT reaction probabilities for total angular momentum J = 0 are in good agreement with earlier quantum wave packet results calculated by Sun et al. [35] over the collision energy range from 4 to 30 kcal/mol. The integral cross-sections as functions of collision energy are presented. The differential cross-sections are governed by the direct reaction dynamics that follow the minimum energy path at both low and high collision energies. The rotational angular momentum vectors j 0 of the product DF are not only aligned, but also oriented along the y-axis. The degrees of alignment and orientation of DF in reaction F + DCl(v = 0, j = 0) ? DF + Cl differ from that of HF in reaction F + HCl(v = 0, j = 0) ? HF + Cl. The differences in vector properties of DF in reaction F + DCl between that of HF in reaction F + HCl may be attributed to the difference in the mass factor in the two reactions.