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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 on theme: "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."— Presentation transcript:

1 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.

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

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

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

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

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

7 Shadow E = – 0.5 eV 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 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!)

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

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

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

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

18  ( ,  ) Euler  Size Shape Explanation of the Hyper-spherical Coordinates:

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

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

21 ? Position of Cyclic-O 3 E =  ZPEE =  ZPE + 0.5 eV O O O


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