From ashy@rose.chem.wesleyan.edu Sat Nov 12 15:25:59 1994 Received: from rose.chem.wesleyan.edu for ashy@rose.chem.wesleyan.edu by www.ccl.net (8.6.9/930601.1506) id OAA15007; Sat, 12 Nov 1994 14:30:57 -0500 Received: by rose.chem.wesleyan.edu (AIX 3.2/UCB 5.64/4.03) id AA18040; Sat, 12 Nov 1994 11:05:26 -0500 Date: Sat, 12 Nov 1994 11:05:26 -0500 Message-Id: <9411121605.AA18040@rose.chem.wesleyan.edu> From: Ashwin Dinakar To: ashy@rose.chem.wesleyan.edu Cc: chemistry@ccl.net In-Reply-To: <9411082129.AA24432@rose.chem.wesleyan.edu> (message from Ashwin Dinakar on Tue, 8 Nov 1994 16:29:47 -0500) Subject: Re: CCL:Coordinates for Water-Dimer Hello Netters, On Tuesday Nov 8 1994 I had posted the following request-experimental references on the coordinates for water-dimer.The following is a summary of all repsonses. Thank you one and all for all the help you have provided me. Ashwin Dinakar, Wesleyan University. ---------------------------------------------------------------------- i would recommend you check an article which is a little old now, but important nonetheless. it will contain references to some older ones as well. Odutola JA, Dyke TR. 1980. J. Chem. Phys. 72:5062-70. ----- Steve Scheiner, Professor scheiner@qm.c-chem.siu.edu Dept. of Chemistry & Biochemistry MailCode 4409 Southern Illinois University Carbondale, IL 62901-4409 ph: 618/453-6476 fax: 618/453-6408 --------------------------------------------------------------------- From lee@ptolemy.la.asu.edu Tue Nov 8 18:47:25 1994 Date: Tue, 8 Nov 94 16:50:22 -0700 From: Michael A. Lee To: ashy@rose.chem.wesleyan.edu Subject: water Hi, If you have trouble getting the coodinates that you need, I can look up the address of the "water science network" and possibly someone there can help you. Mike ------------------------------------------------------------------ Ashwin Dinakar wrote: > Iam looking for some references(experimental) on the > coordinates for water-dimer. I would appreciate it if your replies are sent > directly to me and I will summarize all the responses. At least back in '85 when I did my thesis on ab initio H-bond calculations, the relevant references were: Gas-phase water geometry: E. Hirota, et al., J. Mol. Spectroscopy 49, 251 (1974). Gas-phase water H-bonded dimer geometry: T.R. Dyke, K.M. Mack, and J.S. Muenter, J. Chem. Phys. 66, 498 (1977). Hope this helps. Good luck! Wally ======================================================================== Walter E. Reiher III, Ph.D. WallyR@netcom.com Consultant in Computational Chemistry P.O. Box 61056 voice 408-720-0240 Sunnyvale, CA 94088 fax 408-720-0378 ----------------------------------------------------------------------- > Iam looking for some references(experimental) on the >coordinates for water-dimer. The reference I have is: Dyke and Muenter, J. Chem. Phys., v. 60, p. 2929, 1974. Also Odutola and Dyke, J. Chem. Phys., v. 72, p. 5062, 1980. These are somewhat old and undoubtedly there are more recent papers, but the few recent water dimer ab initio papers I have seemed to prefer to compare themselves to other theories... -Steve Stuart steve@chem.columbia.edu echo "a'rfg cnf Crpv | har" | tr '[a-m][n-z] ' '[n-z][a-m]\012' | sort | tr "\012" " " ; echo " " ---------------------------------------------------------------------------- > coordinates for water-dimer > My main source is: "Partially deuterated water dimers: Microwave spectra and structure" J.A. Odutola and T.R. Dyke, J. Chem. Phys. 72 (1980) 5062 It was recently recalled in: "Comparison of density functional and MP2 calculations on the water monomer and dimer" K. Kim and K.D. Jordan, J. Phys. Chem. 98 (1994) 10089 Slawomir Blonski- blonski@alumina.rutgers.edu -------------------------------------------------------------------------- From GOVENDEM@che.und.ac.za Thu Nov 10 03:02:23 1994 From: Magan Govender - PG To: Ashwin Dinakar Date: Thu, 10 Nov 1994 10:05:31 +0200 (SAST) Subject: Re: CCL:Coordinates for Water-Dimer Journal American Chem Soc. Vol 97, pg 6922, No. 24 (1975), author L.C Allen. Journal Mol.Struct, 222 (1990) 121-126, B.Nelander J.Chem. Phys. 82(8), 1985 pg3554 J.CHem.Phys. 27(2), 1957 pg486 J.Mol.Spect. 84, 391-404 (1980) I have lots of other references concerning Theoretical Studies, mostly ab initio studies regarding the water dimer. I would be glad to send you a copy of the references. Regards Magan M.G. Govender Centre for Theoretical and Computational Chemistry Dept of Chemistry University of Natal King George V Avenue Durban South Africa -------------------------------------------------------------------- From groot@organon.akzonobel.nl Thu Nov 10 04:03:59 1994 Date: Thu, 10 Nov 94 10:08:16 GMT From: p.grootenhuis@organon.akzonobel.nl (Peter Grootenhuis) To: ashy@rose.chem.wesleyan.edu Subject: water-dimer Reply-To: p.grootenhuis@organon.akzonobel.nl We published structures of a water dimer in complex with a macrocyclic compound. The X-ray coordinates are in the CSD. The reference is: JACS 111 (1989) 700-706 and JACS 108 (1986) 780-788. Best regards, Peter -------------------------------------------------------------------------------- Dr. Peter D.J. Grootenhuis --- CMC dept. RK2330 --- N.V. Organon P.O. Box 20 --- 5340 BH Oss --- The Netherlands Phone: 31-4120-61920 --- Fax: 31-4120-62539 E-mail: p.grootenhuis@organon.akzonobel.nl --------------------------------------------------------------------------------