A quantum mechanical study of the reactive F + H 2 system. A comparison between approximate ( jz), exact and quasi-classical cross sections

Abstract

This work presents a quantum mechanical numerical study of the reactions F + H 2( v = 0, j = 0–4) → HF + H carried out on the T5A potential energy surface. The calculations were performed within the j z approximation and employed negative imaginary potentials, yielding state-selected cross sections and rate constants. The cross sections were compared with exact quantum mechanical and quasi-classical trajectory results and the rate constants were compared with experiment.