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.
A global potential energy surface for the H2 + OH ↔ H2O + H reaction using neural networks
Rent:
Rent this article for
USD
10.1063/1.4801658
/content/aip/journal/jcp/138/15/10.1063/1.4801658
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/15/10.1063/1.4801658

Figures

Image of FIG. 1.
FIG. 1.

The spacial distribution of ab initio data points as a function of O–H2 and O–H3, with the red dividing lines for the OH + H2, H + H2O, and OH3 interaction parts.

Image of FIG. 2.
FIG. 2.

The fitting errors for all the data points in NN1, NN2, and NN3 PESs, as a function of their corresponding ab initio energies with respect to OH + H2.

Image of FIG. 3.
FIG. 3.

The reaction probabilities for the OH + H2 → H + H2O reaction on NN1, NN2, and NN3 PESs as a function of collision energy.

Image of FIG. 4.
FIG. 4.

The reaction probabilities for the abstraction H + H2O → H2 + OH reaction on NN1, NN2, and NN3 PESs.

Image of FIG. 5.
FIG. 5.

The reaction probabilities for the H + HOH → H + H2O exchange reaction on NN1, NN2, and NN3 PESs.

Image of FIG. 6.
FIG. 6.

The reaction probabilities for the OH + H2 → H + H2O reaction on YZCL2, XXZ, and NN1 PESs, as well as on the mixed PESs where NN1INT+XXZASY refers a combination of entrance potential of XXZ PES and interaction potential of NN1 PES.

Image of FIG. 7.
FIG. 7.

Comparison of NN and XXZ energies with ab initio energies in the entrance part of the OH + H2 reaction. ROH and are fixed at 1.852 and 1.386 bohrs, respectively, with the orientation optimized to get the minimum and maximum potential energies. Here step-NN1 denotes the segmentally fitted PES merged by a step function instead of a smooth switch function as for NN1 PES.

Image of FIG. 8.
FIG. 8.

The reaction probabilities for the abstraction H + H2O → H2 + OH reaction on YZCL2, XXZ, and NN1 PESs.

Image of FIG. 9.
FIG. 9.

Comparison of NN1 and XXZ PES around the saddle point for the H + H2O → H2 + OH reaction based on 10 000 randomly selected configurations as a function of their energies relative to the H + H2O asymptote.

Image of FIG. 10.
FIG. 10.

The reaction probabilities for the H + HOH → H + H2O exchange reaction on YZCL2, XXZ, and NN1 PESs.

Tables

Generic image for table
Table I.

Comparison of stationary energies (eV) with respect to the H2+OH asymptote.

Generic image for table
Table II.

Neural network structure parameters and fitting errors for NN1, NN2, and NN3 PESs.

Loading

Article metrics loading...

/content/aip/journal/jcp/138/15/10.1063/1.4801658
2013-04-17
2014-04-24
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A global potential energy surface for the H2 + OH ↔ H2O + H reaction using neural networks
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/15/10.1063/1.4801658
10.1063/1.4801658
SEARCH_EXPAND_ITEM