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Published byBetty Greene Modified over 9 years ago
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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 fixed for each iso-energy surface.
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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)
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Shadow E = – 0.9 eV 3D PES of Ozone in the Hyperspherical Coordinates
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Shadow E = – 0.8 eV 3D PES of Ozone in the Hyperspherical Coordinates
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Shadow E = – 0.7 eV 3D PES of Ozone in the Hyperspherical Coordinates
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E = – 0.6 eV Shadow 3D PES of Ozone in the Hyperspherical Coordinates
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Shadow E = – 0.5 eV 3D PES of Ozone in the Hyperspherical Coordinates
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E = – 0.4 eV Shadow 3D PES of Ozone in the Hyperspherical Coordinates
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E = – 0.3 eV Shadow 3D PES of Ozone in the Hyperspherical Coordinates
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E = – 0.2 eV Shadow 3D PES of Ozone in the Hyperspherical Coordinates
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E = – 0.1 eV Shadow 3D PES of Ozone in the Hyperspherical Coordinates
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E = – 0.03 eV Shadow 3D PES of Ozone in the Hyperspherical Coordinates
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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!)
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E = – 0.02 eV Shadow 3D PES of Ozone in the Hyperspherical Coordinates Goes over the reefs...
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Shadow E = – 0.012 eV Allows permutation of atoms...
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O O O O O O O O O I. II. III. E = 0 Reaches fragmentation channels... (there are three)
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Entire ozone PES at energy E = ZPE (channels are trancated at 11 a.u. at the top )
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( , ) Euler Size Shape Explanation of the Hyper-spherical Coordinates:
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Recombination O 2 + O → O 3 O O O No insertion !
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O 3 → O 2 + O Dissociation O O O 117° 2.4 a 0 No extraction !
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? Position of Cyclic-O 3 E = ZPEE = ZPE + 0.5 eV O O O
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