Li + HF and Li + HCl Reactions Revisited I: QCT Calculations and Simulation of Experimental Results.

ABSTRACT: The Li + HF and Li + HCl reactions share some common features. They have the same kinematics, relatively small barrier heights, bent transition states, and are both exothermic when the zero point energy is considered. Nevertheless, the pioneering crossed beam experiments by Lee and co-workers in the 80s (Becker et al., J. Chem. Phys. 1980, 73, 2833) revealed that the dynamics of the two reactions differ significantly, especially at low collision energies. In this work, we present theoretical simulations of their results in the laboratory frame (LAB), based on quasiclassical trajectories and obtained using accurate potential energy surfaces. The calculated LAB angular distributions and time-of-flight spectra agree well with the raw experimental data, although our simula

SUBMITTER: Menendez M 

PROVIDER: S-EPMC10461305 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature