Supplement 6b. Mechanism for Interchanging Apical and Equatorial Atoms in ICl5 via a D3h Stationary Point with Two Degenerate Modes

Calculated Ground State Structure for ICl5
Viewing tools:


Impose a red/orange/blue color scheme to follow the atoms undergoing exchange:
Begin and stay equatorial red
Begin equatorial and become apical orange
Begin apical and become equatorial blue
 		Lever Mode (E): Calculated D3h Stationary Point B3LYP/pVTZ
Viewing Tools:
Tools to view the Lever Exchange Mechanism
  1. Turn
  2. Displacement

  3. Compare to A
  4. View one Cycle of the Vibration:

    Compare final point (b) to B
  5. of Lever Mode:
"StretchBerry" Mode (E): Calculated D3h Stationary Pt B3LYP/pVTZ
Viewing Tools:
Tools to view the "StretchBerry" Exchange Mechanism
  1. Turn
  2. Displacement

  3. Compare to A
  4. View one Cycle of the Vibration:

    Compare final point (b) to B
  5. of "Berry" Mode: