Name:VENUS96
Description:This application is a modified
version of the VENUS96 program by
W.L.Hase (QCPE671).
It calculates the trajectory
for two reactants
(atoms or molecules)
by integrating the Hamilton
equation in cartesian coordinates.
Before the collision the molecules
are selected at discrete internal
energy states and after the
collision a quantization of the
internal energy is also enforced
on the product molecule.
Initial positions and momenta are
selected by using a Monte Carlo
method. A parallelized version
using MPI is also implemented.
Abstract:This application is a modified
version of the VENUS96 program by
W.L.Hase (QCPE671).
It calculates the trajectory
for two reactants
(atoms or molecules)
by integrating the Hamilton
equation in cartesian coordinates.
Before the collision the molecules
are selected at discrete internal
energy states and after the
collision a quantization of the
internal energy is also enforced
on the product molecule.
Initial positions and momenta are
selected by using a Monte Carlo
method. A parallelized version
using MPI is also implemented.
Created:2010-05-01
Last updated:2013-09-04
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