Journal of Chemical Physics, Vol.104, No.7, 2743-2745, 1996
Integral and Differential State-to-State Cross-Sections for the Reactions F+d-2 (V(I)=o,J(I))-)DF(V(F),J(F))+d - A Comparison Between 3-Dimensional Quantum-Mechanical and Experimental Results
In this letter we report quantum mechanical integral and differential cross sections for the title reactions as calculated on a new ab initio potential energy surface. The calculations, all carried out in the reagents arrangement channel employing negative imaginary potentials, were done within the coupled-states approximation. The final vibrational state-to-state differential and integral cross sections were compared with experiment. Altogether, a very encouraging agreement was obtained.
Keywords:POTENTIAL-ENERGY SURFACE;TIME-INDEPENDENT METHOD;F+H2 REACTION;MOLECULAR-BEAM;SCATTERING CALCULATIONS;FH+H REACTION;F+H2-)HF+H;COLLISIONS;APPROXIMATION;D2