Results for D + H

We implemented Eq. (18) and used it, along with
real wave packet propagation, to calculate total reaction probabilities for
the three-dimensional D + H
DH + H reaction
with total angular momentum *J*=0. The Liu-Siegbahn-Truhlar-Horowitz (LSTH)
potential energy surface[17,18,19] was
used. For comparison, we also present results from a real wave packet
propagation combined with the asymptotic product analysis method[12].

The asymptotic product analysis results are based on the same grids and
parameters as given in Ref. [12]. Thus, we outline only a
few key aspects. Product (DH+H) Jacobi coordinates were employed for the real
wave packet propagation, with 80 evenly spaced grid points from 0.15 a.u. to
12.0 a.u. in the *R* and *r* coordinates, and 50 Legendre polynomials
(
)
for
.
Product analysis was performed at
= 6.5 a.u. The results, labeled ``G-BK'' in Table 1 are
simply the sum of all the possible state-to-state probabilities. For the flux
calculations we implemented Eq. (18). These calculations were
carried out in reactant (D+H_{2}) Jacobi coordinates *R*_{a}, *r*_{a} and
.
80 evenly spaced grid points in *R*_{a} from 0.15 to 12 a.u. were
employed. It suffices for the diatomic coordinate *r*_{a} to employ 59 grid
points 0.5 to 9.5 a.u. The
degree of freedom was expanded in
25 even (*j*_{I} = 0,2,...,48) Legendre polynomials. The flux was calculated
at the surface defined by *r*_{a} = 6.0 a.u. (The reactant coordinate
propagation, owing to the diatomic symmetry and to the smaller *r*_{a} grid is
significantly more efficient.) The total reaction probability denoted by
``flux'' in Table 1 represents the result. 1000 iterations of
Eq. (14) suffices to converge the reaction probabilities. Table
1 shows that the agreement between the results from the flux and
earlier G-BK approaches is excellent.