Minimum Energy Path for O 3 → O 2 + O

1. Minimum Energy Path for O3→ 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.

2. 1. O O O O O O O O O 2. 3. E = – 1.0 eV Shadow 3D PES of Ozone in the Hyperspherical Coordinates Sits at the bottom of covalent wells... (there are three)

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

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

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

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

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

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

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

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

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

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

13. E = – 0.027 eV O O O i. ii. O O O Shadow 3D PES of Ozone in the Hyperspherical Coordinates Tunnels into the vdW wells... (there are six!)

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

15. E = – 0.012 eV Shadow Allows permutation of atoms...

16. E = 0 O O I. O O O II. O O O III. O Reaches fragmentation channels... (there are three)

17. Entire ozone PES at energy E = DZPE (channels are trancated at 11 a.u. at the top )

18. r q, f Explanation of the Hyper-spherical Coordinates: Euler ( r,, ; , ,  ) Size Shape

19. O O O Recombination O2 + O → O3 No insertion !

20. O O 117° O 2.4a0 Dissociation O3→ O2 + O No extraction !

21. Position of Cyclic-O3 O O O E = DZPE E = DZPE + 0.5 eV ?