CCL: Transition State question

 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 across
 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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