A QUANTUM MECHANICAL STUDY OF THE REACTIVE F+H-2 SYSTEM - A COMPARISON BETWEEN APPROXIMATE (J(Z)), EXACT AND QUASI-CLASSICAL CROSS SECTIONS

摘要

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. [References: 37]