From owner-chemistry@ccl.net Sat Feb 11 00:25:00 2006 From: "S.I.Gorelsky gorelsky%stanford.edu" To: CCL Subject: CCL:G: Fukui functions Message-Id: <-30852-060211002400-2599-xt2b6gGambsU7Ol4u7hnwQ*server.ccl.net> X-Original-From: "S.I.Gorelsky" Content-Type: TEXT/PLAIN; charset=US-ASCII Date: Fri, 10 Feb 2006 21:23:45 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: "S.I.Gorelsky" [gorelsky===stanford.edu] > > > I am attempting a calculation of the condensed Fuikui functions and to my knowledge, these can be calculated using the simple procedure (based on. Mulliken population analysis) given by Yang and Mortier [W. Yang, W. J. Mortier, J. Am. Chem. Soc. 1986, 108, 5708-5711]. It seems that for a system of N electrons, independent calculations are to be made for corresponding N-1, N, and N+1 electron systems with the same molecular geometry. Mulliken population analysis should yield (gross charges) > > qk(N-1), qk(N),and qk(N + 1) for all atoms k which are to be used in these calculations. > > So, could anyone provide me with some details (from the preparation of the Gaussian input file to the extraction of the necessary data from the output) to be executed in order to do this!!! > > Arguslab (www.planaria-software.com) can automatically make you an input > file for Gaussian. I wouldn't trust Mulliken charges if I were you. It's > better that you use NPA or Hirshfeld charges. There is nothing wrong with using MPA charges from the Mullikem scheme for the condensed Fuikui functions if you keep in mind where this scheme works and there it fails. The topic of where the Mulliken scheme fails is now well-researched and well-understood. With regards, Serge Gorelsky From owner-chemistry@ccl.net Sat Feb 11 10:29:01 2006 From: "Sengen Sun sengensun^yahoo.com" To: CCL Subject: CCL:G: Fukui functions Message-Id: <-30853-060211022243-9331-CQ7UEtZG1OI/CpHrwIuVfw[a]server.ccl.net> X-Original-From: Sengen Sun Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Fri, 10 Feb 2006 22:22:35 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Sengen Sun [sengensun..yahoo.com] I slightly disgree with Nuno. Mulliken charges do have some advantages over other indices. They are mathematical indicators of charge distributions, rough, but easy and convenient to use. As they are correlated with meaningful physical reality, they can be easily understood. Of cource, we should be cautious of their accuracy, and I may avoid them especially when difsusion function is used. As pointed by Dr James Robinson http://www.ccl.net/cgi-bin/ccl/message-new?2006+01+14+004 "a calculation to simply disprove/support an idea is adequate" no matter what you use. The criterion is whether your results make a sense. I don't think it is the time to trash all "low level" calculations or parameters. The reason for me to respond to this thread is that I made a very important discovery about the mechanism of concerted cycloadditions based on Mulliken charges. I tried hard but could not make it published anywhere as every referee had his/her own opinions what I should use. But in my opinion, none of their suggestions could lead to an easy and true understanding of the mechanism. My computational results make a sense and I am available to defend my mechanistic theory anywhere and any time. Again, this is about my Preprint papers posted in the Internet 5 years ago, which are available to CCLers upon request by e-mail. In contrast, Fukui function indices are very hard to be understood in particular situations (not as easy as when they are initially defined under idealized situations). They are essentially related to the FMOs, but the FMOs often failed in representing the physical effect of the overall electron density. A good example to explain this may be the work by Nguyen et al. (JPC 2001, 105, 10943, and 2004, 108, 9169), who made evidently wrong conclusions in many of their papers about the mechanism of dipolar cycloadditions based on Fukui indices. One of their examples is the reaction between fulminic acid and acetylene. A true organic chemist would immediately recognize that fulminic acid accepts electron from its carbon and donates electron from its oxygen, simply because there are electron accepting and donating forces. Nguyen et al made some very sophistigated analyses of Fukui indices and made the opposite conclusion - fulminic acid oxygen accepts electron and carbon donates electron. When I first read their papers about 7 years ago, I was absolutely astonished by the evident conceptual mistakes derived from FMO indices. Sengen > From: "Nuno A. G. Bandeira" > > Subject: CCL:G: Fukui functions > Date: Thu, 09 Feb 2006 18:08:17 +0000 > > -------------------------------------------------------------------------------- > > Godefroid Gahungu ggahungu##yahoo.fr wrote: > > I am attempting a calculation of the condensed > Fuikui > functions and to my knowledge, these can be > calculated > using the simple procedure (based on. Mulliken > population analysis) given by Yang and Mortier [W. > Yang, W. J. Mortier, J. Am. Chem. Soc. 1986, 108, > 5708-5711]. It seems that for a system of N > electrons, > independent calculations are to be made for > corresponding N-1, N, and N+1 electron systems with > the same molecular geometry. Mulliken population > analysis should yield (gross charges) qk(N-1), > qk(N),and qk(N + 1) for all atoms k which are to be > used in these calculations. > So, could anyone provide me with some > details (from the preparation of > the Gaussian input file to the extraction of the > necessary data from the output) > to be executed in order to do this!!! > > > Arguslab (www.planaria-software.com) can > automatically > make you an input file for Gaussian. I wouldn't > trust > Mulliken charges if I were you. It's better that you > use NPA or Hirshfeld charges. > cheers, > -- > Nuno A. G. Bandeira, AMRSC > Graduate researcher and molecular sculptor > Inorganic and Theoretical Chemistry Group, > Faculty of Science > University of Lisbon - C8 building, Campo Grande, > 1749-016 Lisbon,Portugal > http://cqb.fc.ul.pt/intheochem/nuno.html > Doctoral student . IST,Lisbon > > __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com From owner-chemistry@ccl.net Sat Feb 11 11:41:00 2006 From: "Nuno A. G. Bandeira nuno.bandeira _ ist.utl.pt" To: CCL Subject: CCL: Fukui functions Message-Id: <-30854-060211114002-26403-TEM+QCqOohK9HgpMIymT9Q ~~ server.ccl.net> X-Original-From: "Nuno A. G. Bandeira" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii; format=flowed Date: Sat, 11 Feb 2006 16:39:52 +0000 MIME-Version: 1.0 Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira**ist.utl.pt] Mulliken charges are too ionic. Of course this is all to do with how far you want to go using approximations. I refer the interested parties to the following article: J. Comput. Chem. 2004,25(2),189 regards, -- Nuno A. G. Bandeira, AMRSC Graduate researcher and molecular sculptor Inorganic and Theoretical Chemistry Group, Faculty of Science University of Lisbon - C8 building, Campo Grande, 1749-016 Lisbon,Portugal http://cqb.fc.ul.pt/intheochem/nuno.html Doctoral student _-_ IST,Lisbon -- From owner-chemistry@ccl.net Sat Feb 11 12:15:00 2006 From: "Alec Wodtke wodtke-,-chem.ucsb.edu" To: CCL Subject: CCL: Summer School in Santa Barbara Aug13-26 2006 Dynamics at surfaces and catalysis. Message-Id: <-30855-060211024832-12345-INQ7zZNhrbIAsRuWdxZAvA:-:server.ccl.net> X-Original-From: Alec Wodtke Date: Fri, 10 Feb 2006 22:02:37 -0800 Sent to CCL by: Alec Wodtke [wodtke###chem.ucsb.edu] On behalf of the International Center for Materials Research and the Partnership for International Research and Education for Electron Chemistry and Catalysis at Interfaces at the University of California, Santa Barbara, I am pleased to announce that we will host a summer school in August 2006: Techniques of Surface Sciences and Catalysis. Dates: August 13 - 26, 2006 Topics to be covered include experimental and theoretical approaches to understanding reactivity at the gas/solid and liquid/solid interface. The summer school will be held at the campus of the University of California, Santa Barbara, and speakers will include professors from both UCSB and other US and overseas institutions. The ICMR and PIRE-ECCI welcome applications from graduate students, post-docs and early career faculty members, and funding is available to facilitate the attendance of participants from the US and overseas. Please visit the following links for detailed program information: http://www.icmr.ucsb.edu/programs/schools2006.html and http://pire-ecci.ucsb.edu/Summer%20Schools.htm Invited speakers include Dan Auerbach Jens Norskov Ron Shen Masatake Haruta John Armor Steve Golden Wayne Goodman Enrique Iglesia Charlie Kresge Bob Maughon Roel Prins Al Stiegman John Vohs Wilson Ho Gabor Somorjai John Yates Charlie Campbell Xinhe Bao Can Li Yang JinLong Brad Chmelka Jueraen Eckert Songi Han Eric McFarland Martin Moskovits Matthias Scheffler Alec Wodtke -- Prof. Alec M. Wodtke - Chair -- Department of Chemistry and Biochemistry - www.chem.ucsb.edu Director -- Partnership for International Research and Education for Electron Chemistry and Catalysis at Interfaces - pire-ecci.ucsb.edu Mail Code 9510 University of California Santa Barbara, CA 93106-9510 USA +001 (805) 893 2056 (voice - Chair's Office) +001 (805) 893 8085 (voice - Laboratory Office) +001 (805) 893 4120 (fax) +001 (805) 893 7653 (confidential fax) wodtke*chem.ucsb.edu www.chem.ucsb.edu/~wodtke/groupwebpage