A quasiclassical trajectory test for a potential energy surface of the Li+HF reaction

摘要

A threehyphen;dimensional quasiclassical trajectory study of the Lirarr;HFrarr;LiF+H reaction has been performed on a recently proposed analytical potential energy surface (PES) fitted toab initiopoints. The results of the calculations are compared with the experiment. Previous related work on a semiempirical PES is noted.