-0.2 -0.1 0.0 0.1 0.2 0.3 0.4 0.5 0.6 x (y=0) E/eV CI TS 2B1 2A2 MIN

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-0.2 -0.1 0.0 0.1 0.2 0.3 0.4 0.5 0.6 x (y=0) E/eV CI TS 2B1 2A2 MIN 1D slice of the PES through the conical intersection (to the right) will be used throughout this presentation to show the value of energy fixed for each iso-energy surface.

Hyperspherical Coordinates 3D PES of Cyclic-N3 in the Hyperspherical Coordinates -0.2 -0.1 0.0 0.1 0.2 0.3 0.4 0.5 0.6 x (y=0) E/eV CI TS E=0.02 eV MIN Sits at the bottom of the wells... (there are three)

Hyperspherical Coordinates 3D PES of Cyclic-N3 in the Hyperspherical Coordinates -0.2 -0.1 0.0 0.1 0.2 0.3 0.4 0.5 0.6 x (y=0) E/eV CI E=0.034 eV TS MIN Reaches transition states... (there are three)

Hyperspherical Coordinates 3D PES of Cyclic-N3 in the Hyperspherical Coordinates -0.2 -0.1 0.0 0.1 0.2 0.3 0.4 0.5 0.6 x (y=0) E/eV CI E=0.16 eV TS MIN Ground vibrational state energy (Quantum ZPE) allows pseudo-rotation!

Hyperspherical Coordinates 3D PES of Cyclic-N3 in the Hyperspherical Coordinates -0.2 -0.1 0.0 0.1 0.2 0.3 0.4 0.5 0.6 x (y=0) E/eV CI E = 0.52 eV TS MIN Approaches conical intersection...

Explanation of the Hyper-spherical Coordinates: tan(q/2) r f x y

Examples of vibrational wavefunctions for Cyclic-N3 Assignment: (symmetric stretch, bend, anti-symmetric stretch) (0,0,0) (0,0,2) (0,1,0) (0,1,2)