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Molecular dynamics investigations of the dissociation of on an ab initio potential energy surface obtained using neural network methods
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10.1063/1.2185638
/content/aip/journal/jcp/124/13/10.1063/1.2185638
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/13/10.1063/1.2185638

Figures

Image of FIG. 1.
FIG. 1.

The potential energy in eV given by the NN(STP) neural network vs the corresponding ab initio potential energy for the data used for (a) training and (b) testing.

Image of FIG. 2.
FIG. 2.

The potential energy in eV given by the NN(S) neural network vs the corresponding ab initio potential energy for the data used for (a) training and (b) testing.

Image of FIG. 3.
FIG. 3.

The potential energy of as a function of on the NN(STP) surface corresponding to the minimum reaction path, as described in the text for the reaction given by Eq. (7).

Image of FIG. 4.
FIG. 4.

The potential energy of as a function of corresponding to the minimum reaction path on the NN(STP) surface, as described in the text for the reaction given by Eq. (8).

Image of FIG. 5.
FIG. 5.

The potential energy of as a function of corresponding to the minimum reaction path on the NN(STP) surface, as described in the text for the reaction given by Eq. (9).

Image of FIG. 6.
FIG. 6.

The variation of as a function of time in picoseconds at computed on the NN(STP) surface.

Image of FIG. 7.
FIG. 7.

RRK plot for the dissociation rate in for the dissociation of into . The circles and solid line correspond to the data obtained using the NN(STP) potential with . The triangles and the dotted line correspond to the data obtained using the NN(S) potential surface with .

Image of FIG. 8.
FIG. 8.

The location of the atoms during the combination-dissociation reaction given by Eq. (14) for a typical trajectory at time steps: (a) 1, (b) 200, (c) 400, (d) 500, (e) 600, (f) 800, (g) 1000, (h) 1200, and (i) 1600; 1 time . Each of the nine boxes shown here is of size in the plane in which the reaction occurs.

Image of FIG. 9.
FIG. 9.

The variation of , , and (in Å) as a function of time for a typical trajectory undergoing a combination-dissociation reaction given by Eq. (14).

Image of FIG. 10.
FIG. 10.

Variation of the four potentials along the reaction coordinate. The results for the singlet, triplet, pentet, and minimum-energy reaction pathways are labeled in the figure as NN(S), NN(T), NN(P), and NN(STP), respectively. The crossing point of the NN(S) and NN(STP) potentials is seen at a Si–O distance of . The energy at the crossing point relative to that for equilibrium is .

Tables

Generic image for table
Table I.

The maximum and minimum values of input and output parameters.

Generic image for table
Table II.

Reaction rate coefficients for the reaction .

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/content/aip/journal/jcp/124/13/10.1063/1.2185638
2006-04-07
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Molecular dynamics investigations of the dissociation of SiO2 on an ab initio potential energy surface obtained using neural network methods
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/13/10.1063/1.2185638
10.1063/1.2185638
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