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Accurate combined-hyperbolic-inverse-power-representation of ab initio potential energy surface for the hydroperoxyl radical and dynamics study of reaction
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10.1063/1.4795826
/content/aip/journal/jcp/138/13/10.1063/1.4795826
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/13/10.1063/1.4795826

Figures

Image of FIG. 1.
FIG. 1.

Relaxed triangular plot in hyperspherical coordinates 78 (dimensionless) of CHIPR PES for ground state . Solid contours start at at intervals of , dashed at spaced by , and dotted at spaced by . Marked are relevant topographical features in the vdW regions (solid symbols for minima, open for saddle points; see Table II ). Corresponding features in covalent region are “eyes” and “forehead” of the “face”; “nose” locates the C 2v conical intersection. Shown in color is a reactive trajectory from a batch run at which typifies the process.

Image of FIG. 2.
FIG. 2.

A view of CHIPR (panel (a)) and XXZLG (panel (b)) PESs for an oxygen atom moving around a partially relaxed OH such as to cover the range between the optimum value at the saddle point and the one at the asymptote. Solid contours start at at intervals of , and dashed at ( for DMBE IV) spaced by .

Image of FIG. 3.
FIG. 3.

Isotropic components of and interactions for the diatomic fixed at equilibrium (reference energy taken at asymptote). Although hardly visible, the XXZLG curve crosses the zero of energy at large distances.

Image of FIG. 4.
FIG. 4.

Cross-section σiso and associated error bars. The line shows the model used to fit the QCT data, Eq. (9) .

Image of FIG. 5.
FIG. 5.

Rate constant for the reaction for temperatures up to , with the gray area delimiting the range of the most recent measurements 5,57,58 (open squares, diamonds, and hexagons). Also shown are the recommended 59,60 (rec) data (open up-pointing triangle and dotted line), and the QCT thermally averaged results from the present work obtained with CHIPR [solid circles, and line from Eq. (10) ] and DMBE IV (open down-pointing triangles, and open circle 62 ), as well as the ones reported 53 for XXZLG (second curve from bottom in double-dotted style). When available, the error bars are also indicated. For enhanced visibility, the results for CHIPR in Eq. (9) and DMBE from the present work (solid circles and down-pointing triangles, respectively) are shown with 95% (2σ ≡ 2Δk(T)) error bars.

Tables

Generic image for table
Table I.

Accumulated rmsd (in ) of the CHIPR fit for .

Generic image for table
Table II.

Attributes of the PES. a

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/content/aip/journal/jcp/138/13/10.1063/1.4795826
2013-04-04
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Accurate combined-hyperbolic-inverse-power-representation of ab initio potential energy surface for the hydroperoxyl radical and dynamics study of O+OH reaction
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/13/10.1063/1.4795826
10.1063/1.4795826
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