From daizadeh@indigo.ucdavis.edu Sat Nov 16 17:38:07 1996 Received: from indigo.ucdavis.edu for daizadeh@indigo.ucdavis.edu by www.ccl.net (8.8.2/950822.1) id QAA25073; Sat, 16 Nov 1996 16:46:19 -0500 (EST) Received: by indigo.ucdavis.edu (940816.SGI.8.6.9/940406.SGI.AUTO) id NAA18781; Sat, 16 Nov 1996 13:49:24 -0800 From: "Iraj Daizadeh" Message-Id: <9611161349.ZM18779@indigo.ucdavis.edu> Date: Sat, 16 Nov 1996 13:49:12 -0800 In-Reply-To: Daniel Mok "Re: CCL:RKR:" (Nov 16, 2:32pm) References: X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: sorkhabi@indigo.ucdavis.edu, CHEMISTRY@www.ccl.net, Daniel Mok , vivian@chem.unr.edu Subject: Re: CCL:RKR: Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hello and thank you for your response. The answer to your question is that I believe so. I have found a paper in Computers in Chemistry (Software Note) which utilizes Mathematica to solve this problem. I, however, have not been able to reproduce their result using the Mathematica code they included. Somehow they were able to manipulate mathematica to circumvent the singularity problem. I would be happy to send you the reference if it is of interest to you. Iraj. P.S. Surprisingly there exists almost no information concerning the computational implementation of this method on the net. Maybe it is trivial? On Nov 16, 2:32pm, Daniel Mok wrote: > Subject: Re: CCL:RKR: > Hi Iraj, The 'third-order RKR' you mentioned, is it the one that make use > of data from different isotope to generate the potential curve? > > Daniel > On Fri, 15 Nov 1996, Iraj Daizadeh wrote: > > > Hello. > > > > Would anyone know of where I could obtain a program that calculates third-order > > Rydberg-Klein-Reese (RKR) potential energy (preferably free). > > > > Iraj Daizadeh > > Department of Chemistry > > University of California > > Davis, CA 95616 > > daizadeh@indigo.ucdavis.edu > > > > -------This is added Automatically by the Software-------- > > -- Original Sender Envelope Address: daizadeh@indigo.ucdavis.edu > > -- Original Sender From: Address: daizadeh@indigo.ucdavis.edu > > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > > Web: http://www.ccl.net/chemistry.html > > > > > > ******************************************************************************** > * Daniel K.W. Mok * > * E-Mail: dkwm2@cam.ac.uk Phone: 01223-336423 * > * Office: Dept. of Chemistry, University of Cambridge Fax : 01223-336362 * > * Lensfield Rd., Cambridge CB2 1EW, UK. * > ******************************************************************************** >-- End of excerpt from Daniel Mok