From owner-chemistry(+ at +)ccl.net Fri Feb 8 11:39:00 2008 From: "ramachandran chelat rcchelat!=!rediffmail.com" To: CCL Subject: CCL: AIM for non minimum structures Message-Id: <-36252-080208053344-21509-gMbwaR/kkwxAvQSw39PSgw+*+server.ccl.net> X-Original-From: "ramachandran chelat" Content-type: multipart/alternative; boundary="Next_1202463037---0-203.199.83.8-25133" Date: 8 Feb 2008 09:30:37 -0000 MIME-Version: 1.0 Sent to CCL by: "ramachandran chelat" [rcchelat]-[rediffmail.com] This is a multipart mime message --Next_1202463037---0-203.199.83.8-25133 Content-type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline Dear Williams, =0AThanks for pointing out that.=0AI have tried the AIM an= alysis and in many cases of nonminimum structures I failed to get the criti= cal points. The points which I got was unexpectable and had the difficulty = for explaining or comparing the results obtained from some other methods, w= hich seems that your point is valid (atleast in some cases)=0A=0A=0AOn Thu,= 07 Feb 2008 Steve Williams willsd#appstate.edu wrote :=0A>=0A>Sent to CCL = by: Steve Williams [willsd[-]appstate.edu]=0A>Following the recent discussi= on of AIM on CCL, I have a question for the AIM experts out there:=0A>In hi= s book (Atoms in Molecules, and Introduction) Popelier, on pages 60 and 61,= makes the point that AIM analysis of bonding is only valid for energy mini= mum structures, and not for such molecular structures as points on an IRC, = or for transition states. There have however, been some recent publications= (like Salazar et al. J. Phys. Chem. A, 2007, 111, p 7848 and Wagner et al.= Tetrahedron, 2007, 63, p5251) that explicity discuss and attribute meaning= to bond critical points for TS or IRC structures.=0A>What is the current o= pinion (and why is it what it is) on AIM applied to molecules in non energy= minimum geometries?=0A>Thanks,=0A>Steve Williams=0A>=0A>=0A>=0A>-=3D This = is automatically added to each message by the mailing script =3D-=0A>To rec= over the email address of the author of the message, please change=0A>the s= trange characters on the top line to the - - sign. You can also=0A>look up th= e X-Original-From: line in the mail header.=0A>=0A>E-mail to subscribers: C= HEMISTRY- -ccl.net or use:=0A> http://www.ccl.net/cgi-bin/ccl/send_ccl_m= essage=0A>=0A=0A==0A>=0A>Subscribe/Uns= ubscribe:=0A>=0A>Before p= osting, check wait time at: http://www.ccl.net=0A>=0A>Job: http://www.ccl.n= et/jobs Conferences: http://server.ccl.net/chemistry/announcements/conferen= ces/=0A>=0A>Search Messages: http://www.ccl.net/htdig (login: ccl, Passwor= d: search)=0A>=0A=0A==0A>=0A>RTFI: http://www.ccl.net/chem= istry/aboutccl/instructions/=0A>=0A>=0A=0A=0ARamachandran Chelat,=0D=0ADept= . of Chemistry,=0D=0AIIT Kanpur=0D=0AKanpur -208016=0D=0APh: +91-512-259736= 7=0D=0A=0D=0Ahttp://home.iitk.ac.in/~ramcn/ --Next_1202463037---0-203.199.83.8-25133 Content-type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline

=0A  Dear Williams,
=0AThanks for pointing out that.
=0AI ha= ve tried the AIM analysis and in many cases of nonminimum structures I fail= ed to get the critical points. The points which I got was unexpectable and = had the difficulty for explaining or comparing the results obtained from so= me other methods, which seems that your point is valid (atleast in some cas= es)
=0A
=0A
=0AOn Thu, 07 Feb 2008 Steve Williams willsd#appstate.= edu wrote :
=0A>
=0A>Sent to CCL by: Steve Williams [willsd[-]a= ppstate.edu]
=0A>Following the recent discussion of AIM on CCL, I hav= e a question for the AIM experts out there:
=0A>In his book (Atoms in= Molecules, and Introduction) Popelier, on pages 60 and 61, makes the point= that AIM analysis of bonding is only valid for energy minimum structures, = and not for such molecular structures as points on an IRC, or for transitio= n states. There have however, been some recent publications (like Salazar e= t al. J. Phys. Chem. A, 2007, 111, p 7848 and Wagner et al. Tetrahedron, 20= 07, 63, p5251) that explicity discuss and attribute meaning to bond critica= l points for TS or IRC structures.
=0A>What is the current opinion (a= nd why is it what it is) on AIM applied to molecules in non energy minimum = geometries?
=0A>Thanks,
=0A>Steve Williams
=0A>
=0A>= ;
=0A>
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=0A=0A=0ARamachandran Chelat,=0D
=0ADept. of Chemis= try,=0D
=0AIIT Kanpur=0D
=0AKanpur -208016=0D
=0APh: +91-512-25973= 67=0D
=0A=0D
=0Ahttp://home.iitk.ac.in/~ramcn/

=0A
3D'Jeevan
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