- Previous Article
- Next Article
- Table of Contents
Journal of Physical Chemistry, Vol.98, No.42, 10665-10670, 1994
Quasi-Classical Trajectory Study of the F+d-2-)Df+d Reaction on a New Ab-Initio Potential-Energy Surface - Comparison with Molecular-Beam Experimental Results
The F + D-2 reaction dynamics has been studied by means of quasi-classical trajectory calculations on a new ab initio potential energy surface. In general, there is a remarkably good agreement between the calculated and experimental vibrationally resolved differential and integral cross sections for all the collision energies studied experimentally. As in the experiments, production of DF in the v’ = 3 vibrational state dominates, with smaller fractions in v’ = 1, v’ = 2, and v’ 4. A forward peak appears selectively for v’ = 4 at the highest collision energy, in good accordance with the experimental findings.
Keywords:DIFFERENTIAL CROSS-SECTIONS;DEGENERATE ELECTRONIC STATES;F+H-2 REACTION;TRANSITION-STATE;COLLISIONS;SCATTERING;D2;RESONANCE;REGION;ANGLE