Maximum in PES scans...
I need to clarify this email:
In the _dissociation_ of a diatomic molecule, there is sometimes a
maximum along the dissociation coordinate. I am observing this in a
relaxed PES scan of a tetra-atomic dissociation. The dissociation goes
to the proper, neutral fragments. The maximum, and all points beyond,
have only one negative frequency, but I cannot rationalize the drop
after the maximum.
X X XXX
X X XXXX
X X XXXXXXXXXXXXXXXXXXXXXXXXX (A+B)
Your help is appreciated!