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WOLFRAM|DEMONSTRATIONS PROJECT

Reactive Scattering on a LEPS Surface

In this Demonstration, a model potential energy surface developed by London, Eyring, Polyani, and Sato (LEPS) is used to describe the collinear
F+
H
2
H-F+H
chemical reaction. The particular parameterization is the "Muckerman V" potential. This potential surface is shown as a contour plot. The coordinates are the
F-H
and
H-H
bond lengths. The reaction proceeds with
r
F-H
being large and
R
HH
being the equilibrium bond-length of
H
2
.
The reaction path (which follows the contour minimum) connects the reactant channel to the product channel. These are separated by a saddle point that gives the configuration of the activated complex or transition state
‡
[F-H-H]
which has energy
E
b
=
-357.13 kcal/mol.
We use Newton's equations of motion to describe the collinear
F+
H
2
H-F+H
chemical reaction. The contour plot shows the Muckerman V potential describing this reaction and the thick black line is a scattering trajectory. By varying the angle
θ
, one selects how the initial kinetic energy is partitioned between the kinetic energy of the incoming fluorine atom and the vibrational kinetic energy of the
H
2
molecule. This demonstrates the influence of energy distribution amongst reactants in a given chemical reaction.
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