From owner-chemistry@ccl.net Wed Aug 20 02:59:00 2008
From: "Dr.Wolfgang Quapp quapp\a/rz.uni-leipzig.de" <owner-chemistry%a%server.ccl.net>
To: CCL
Subject: CCL: Transition State question
Message-Id: <-37581-080819063654-20846-QC0C/v7tn3S2AwXa3ct9Jw%a%server.ccl.net>
X-Original-From: "Dr.Wolfgang Quapp" <quapp-x-rz.uni-leipzig.de>
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Date: Tue, 19 Aug 2008 11:43:27 +0200
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Sent to CCL by: "Dr.Wolfgang Quapp" [quapp-x-rz.uni-leipzig.de]
Zitat von "Mark Zottola mzottola^^gmail.com" <owner-chemistry*ccl.net>:

> In examining a potential energy surface of a species of interest, I have
> come across something unique to my experience.  I have, apparently, run
> across a system which an intermediate connects to a transition state via
> *another* transition state.  The IRC calculations validate this connection=
.
> The second transition state connects two other species.  In other words
>
> A ---->   B (TS_1) -----> C (TS_2) ;
>
> D ----> C (TS_2) -----> F
>
> The second TS (TS_2)  is a first order saddle point.  Has anyone run acros=
s
> this before?  Or am I missing something fundamental in these calculations?
> I have come across a Schlegel reference where a transition state connects
> three different species.  Yet this communication was for an open-shell
> system.
>
> Thanks for any helpful comments, references, etc.
>
>
> Mark
>

Hallo Mark,

see, for example, model surfaces for your problem in:

Theoret Chem Acc 112 (2004) 40-51,  or
J Molec struct 695-696 (2004) 95-101

Greetings
Dr.Wolfgang Quapp


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