1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Comparison of second-order split operator and Chebyshev propagator in wave packet based state-to-state reactive scattering calculations
Rent:
Rent this article for
USD
10.1063/1.3126363
/content/aip/journal/jcp/130/17/10.1063/1.3126363
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/17/10.1063/1.3126363

Figures

Image of FIG. 1.
FIG. 1.

Total reaction probabilities from the initial state with and of the reaction calculated by the CRWP approach and the time-dependent wave packet method using the SO propagator with time steps , 15, and 25 a.u. These results agree with each other very well which indicate the SO propagator converges well even with time step for this reaction. The corresponding ABC results are not given for clarity because they agree very well with the results obtained by the wave packet methods.

Image of FIG. 2.
FIG. 2.

State-to-state DCSs at collision energies of 0.4 and 0.8 eV of the reaction (left column) and of the reaction (right column), calculated by the ABC code, the CRWP approach and the time-dependent wave packet method using the SO propagator. It is seen that with a time step , the SO method can still give highly converged DCSs for this reaction.

Image of FIG. 3.
FIG. 3.

State-to-state DCSs at collision energies of 0.4 and 0.8 eV of the reaction, calculated by the ABC code, the CRWP approach, and the time-dependent wave packet method using the SO propagator. It is seen that none of the used time steps (, 15.0, and 25.0 a.u.) in time propagation gives satisfactory results for this reaction.

Image of FIG. 4.
FIG. 4.

Total reaction probabilities of the reaction [(a) and (b)] and the reaction [(c) and (d)] calculated by the CRWP approach and the wave packet method using the SO propagator with time steps , 10.0, and 15.0 a.u. The results in panels (b) and (d) are the enlarged parts of those in panels (a) and (c). The plots indicate that the SO propagator only with a time step is able to give well converged results for this reaction.

Image of FIG. 5.
FIG. 5.

State-to-state reaction probabilities of the reaction (, [(a) and (b)] and , [(c) and (d)]) calculated by the CRWP approach and the SO method with time steps of 5.0, 10.0, and 15.0 a.u. Only with a time step , the SO method gives well converged numerical results for this reaction.

Image of FIG. 6.
FIG. 6.

Total reaction probabilities of the reaction calculated by the CRWP approach and the wave packet method using the SO propagator with time steps , 10.0, and 15.0 a.u. The results in right panel are enlarged part of those in the left panel. The plots indicate that the SO propagator with a time step as small as 5.0 a.u. cannot give well converged results for this reaction.

Image of FIG. 7.
FIG. 7.

State-to-state reaction probabilities for the reaction (, [(a) and (b)] and , [(c) and (d)]) calculated by the CRWP approach and the wave packet method using the SO propagator with time steps , 10.0, and 15.0 a.u. Even with a time step of 5.0 a.u., the SO propagator cannot give well converged results for this reaction.

Image of FIG. 8.
FIG. 8.

Total reaction probabilities of the reaction calculated by the CRWP approach (a) and the wave packet method using the SO propagator with time steps of 5.0 a.u. (b) and 10.0 a.u. (c), as compared to that obtained by the ABC code. The total reaction probabilities obtained by summing the product state-resolved probabilities using RCB method are also given. It is seen that an unsuitable time step used for the SO propagator not only results in errors in total reaction probabilities calculated by a flux method, but also results in errors in final boundary conditions matching for obtaining the state-to-state information.

Tables

Generic image for table
Table I.

Parameters used in the numerical calculations (atomic units are used if not otherwise stated).

Loading

Article metrics loading...

/content/aip/journal/jcp/130/17/10.1063/1.3126363
2009-05-01
2014-04-19
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Comparison of second-order split operator and Chebyshev propagator in wave packet based state-to-state reactive scattering calculations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/17/10.1063/1.3126363
10.1063/1.3126363
SEARCH_EXPAND_ITEM