Minimum Energy Path for O 3 → O 2 + O 1D slice of the PES along the MEP (to the right) will be used throughout this presentation to show the value of energy.

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Presentation transcript:

Minimum Energy Path for O 3 → O 2 + 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 Shadow 3D PES of Ozone in the Hyperspherical Coordinates Sits at the bottom of covalent wells... (there are three)

Shadow E = – 0.9 eV 3D PES of Ozone in the Hyperspherical Coordinates

Shadow E = – 0.8 eV 3D PES of Ozone in the Hyperspherical Coordinates

Shadow E = – 0.7 eV 3D PES of Ozone in the Hyperspherical Coordinates

E = – 0.6 eV Shadow 3D PES of Ozone in the Hyperspherical Coordinates

Shadow E = – 0.5 eV 3D PES of Ozone in the Hyperspherical Coordinates

E = – 0.4 eV Shadow 3D PES of Ozone in the Hyperspherical Coordinates

E = – 0.3 eV Shadow 3D PES of Ozone in the Hyperspherical Coordinates

E = – 0.2 eV Shadow 3D PES of Ozone in the Hyperspherical Coordinates

E = – 0.1 eV Shadow 3D PES of Ozone in the Hyperspherical Coordinates

E = – 0.03 eV Shadow 3D PES of Ozone in the Hyperspherical Coordinates

E = – eV Shadow O O O i. ii. O O O 3D PES of Ozone in the Hyperspherical Coordinates Tunnels into the vdW wells... (there are six!)

E = – 0.02 eV Shadow 3D PES of Ozone in the Hyperspherical Coordinates Goes over the reefs...

Shadow E = – eV Allows permutation of atoms...

O O O O O O O O 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 the Hyper-spherical Coordinates:

Recombination O 2 + O → O 3 O O O No insertion !

O 3 → O 2 + O Dissociation O O O 117° 2.4 a 0 No extraction !

? Position of Cyclic-O 3 E =  ZPEE =  ZPE eV O O O