From chemistry-request #at# server.ccl.net Fri May 17 14:44:20 2002 Received: from ultra.chem.ucsb.edu ([128.111.114.119]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g4HIiKp06754 for ; Fri, 17 May 2002 14:44:20 -0400 Received: from localhost (bushnell ^at^ localhost) by ultra.chem.ucsb.edu (8.12.3/8.12.3) with ESMTP id g4HIiH0O008217 for ; Fri, 17 May 2002 11:44:17 -0700 (PDT) Date: Fri, 17 May 2002 11:44:17 -0700 (PDT) From: John Bushnell To: chemistry $#at#$ ccl.net Subject: RE: CCL:Maximum in PES scans... Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Virus-Scanned: by amavisd-milter (http://amavis.org/) 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 > >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 > -= This is automatically added to each message by mailing script =- CHEMISTRY;at;ccl.net -- To Everybody | CHEMISTRY-REQUEST;at;ccl.net -- To Admins MAILSERV -x- at -x- ccl.net -- HELP CHEMISTRY or HELP SEARCH CHEMISTRY-SEARCH;at;ccl.net -- archive search | Gopher: gopher.ccl.net 70 Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl&$at$&ccl.net