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Global permutationally invariant potential energy surface for ozone forming reaction
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10.1063/1.4799915
/content/aip/journal/jcp/138/16/10.1063/1.4799915
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/16/10.1063/1.4799915

Figures

Image of FIG. 1.
FIG. 1.

data points (dots) and their analytic fit by Eq. (22) in the asymptotic region of O + O potential. The other two coordinates are kept fixed at = 2.28 and γ = 117°. Parameters of the fit are given in Table I .

Image of FIG. 2.
FIG. 2.

Three-dimensional representation of the global PES of O using the isoenergy surface in hyper-spherical coordinates. This surface confines the configuration space in {ρ, θ, ϕ} accessible to the classical motion of nuclei at energy of 0.1 eV above the dissociation threshold. The “frontal” view (a) emphasizes permutation symmetry. Dashed circle corresponds to linear arrangement of three O nuclei. Dashed lines correspond to configurations. The “angular” view (b) demonstrated connection of three covalent wells at small ρ to three dissociation channels at large ρ.

Image of FIG. 3.
FIG. 3.

Potential energy along the minimum energy path on the ozone PES in the vicinity of dissociation threshold. A deep covalent well (to the left), a shallow vdW well (to the right), as well as the “reef” structure between them are all clearly seen. Green – new global PES of this work. Blue – older PES of Ref. 9 .

Image of FIG. 4.
FIG. 4.

Variation of inter-particle distances (red), (green), and (blue) in O along the minimum energy path. This picture emphasized transition from the normal-mode behavior (at lower energies) to the local-mode behavior (at higher energies). At lower energies the molecule remains symmetric, = . At ρ ≈ 4.57 this behavior changes abruptly to the asymmetric stretching motion with < .

Image of FIG. 5.
FIG. 5.

Adiabatic surface-function energies for calculations of vibrational states in the covalent well of O PES. Only the configuration space up to ρ ≈ 5 and the energy range up to dissociation threshold = 0 are covered. Both symmetries A and A are shown.

Tables

Generic image for table
Table I.

Fitting parameters of the asymptotic part of the PES.

Generic image for table
Table II.

Critical points of the O PES.

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Table III.

Lower part of the vibrational spectrum and comparison with older PES. 11

Generic image for table
Table IV.

Dunham fit of the vibrational spectrum and comparison with older PES. 11

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/content/aip/journal/jcp/138/16/10.1063/1.4799915
2013-04-24
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Global permutationally invariant potential energy surface for ozone forming reaction
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/16/10.1063/1.4799915
10.1063/1.4799915
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