Minimum Energy Path forO3 → O2 + O

1D slice of the PES along the MEP (to the right) will be used throughout this presentation to show the value of energy fixed for each iso-energy surface.

E = – 1.0 eV

O

O

O

O

O

O

O

O

O

1.

2.

3.

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3D PES of Ozone in theHyperspherical Coordinates

Sits at the bottom of covalent wells...(there are three)

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E = – 0.9 eV

3D PES of Ozone in theHyperspherical Coordinates

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E = – 0.8 eV

3D PES of Ozone in theHyperspherical Coordinates

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E = – 0.7 eV

3D PES of Ozone in theHyperspherical Coordinates

E = – 0.6 eV

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3D PES of Ozone in theHyperspherical Coordinates

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E = – 0.5 eV

3D PES of Ozone in theHyperspherical Coordinates

E = – 0.4 eV

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3D PES of Ozone in theHyperspherical Coordinates

E = – 0.3 eV

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3D PES of Ozone in theHyperspherical Coordinates

E = – 0.2 eV

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3D PES of Ozone in theHyperspherical Coordinates

E = – 0.1 eV

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3D PES of Ozone in theHyperspherical Coordinates

E = – 0.03 eV

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3D PES of Ozone in theHyperspherical Coordinates

E = – 0.027 eV

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OO

Oi.

ii. O

OO

3D PES of Ozone in theHyperspherical Coordinates

Tunnels into the vdW wells...(there are six!)

E = – 0.02 eV

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3D PES of Ozone in theHyperspherical Coordinates

Goes over the reefs...

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E = – 0.012 eV

Allows permutation of atoms...

OO

O

OO

O

OO

O

I.

II.

III.

E = 0

Reaches fragmentation channels...

(there are three)

Entire ozone PES at energy

E = ZPE

(channels are trancated at 11 a.u. at the top )

( )

Euler

Size Shape

Explanation of theHyper-spherical Coordinates:

Recombination

O2 + O → O3

O

O

O

No insertion !

O3 → O2 + O

Dissociation

O

O

O117°

2.4 a0

No extraction !

?

Position of Cyclic-O3

E = ZPE E = ZPE + 0.5 eV

O

O

O