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##

Propagation and final analysis

We propagate the wave packet in time and absorb the wave packet at the
edges of the grid after each step (for absorption parameters, see
Table I). To simplify the evaluation of
we use
the sorting scheme from Ref. [57]. Also we use a
scheme to delete DVR-points that are in regions that are physically not
accessible, thus decreasing the calculation time and the amount of
memory needed to store the reduced potential matrix
.
For more details about this part of the
calculation we refer to the appendix of the paper.

After each *N*_{t} steps (see Table I) we calculate the
derivative of the wave function at *R*=*R*_{s} in the H + O_{2} channel and
at *r*=*r*_{s} in the O + OH exit channel. For the value of *R*_{s} and *r*_{s}
see Table I. Together with the wave functions themselves at
these surfaces we store the derivatives on disk. After the integration
we use these vectors to calculate the energy-dependent (non)-reaction
probability as outlined in Sec. IIC. We also use them to
calculate the time-dependent reaction probability, given as
,
the
time-dependent non-reaction probability, given as
,
and
.
For all our
calculations we find that
never deviates more than 10^{-6}
from 1.

** Next:** Results and Discussion
** Up:** Computational aspects
** Previous:** Initial conditions
*Anthony J. H. M. Meijer*

*1998-02-20*