RE: CCL:Maximum in PES scans...



Hi,
 I would look at the change in bond distances between
 the four atoms for a clue.  You would have to consider
 the mixing of higher (diabatic) states if this were
 in fact the dissociation of a diatomic molecule (which
 I guess it isn't actually).
   - John
 >Date: Thu, 16 May 2002 09:23:39 -0700
 >From: Roy Jensen <royj ( ( at ) ) uvic.ca>
 >
 >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
 >  X
 >   X
 >   X             XXXX
 >   X            X    XXX
 >    X          X        XXXX
 >    X         X             XXXXXXXXXXXXXXXXXXXXXXXXX	(A+B)
 >     X       X
 >     X       X
 >      X     X
 >       X   X
 >        XXX
 >        (AB)
 >
 >Your help is appreciated!
 >
 >
 >Roy Jensen
 >
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