From chemistry-request@ccl.net Tue May 28 12:48:53 1991 Date: Tue, 28 May 91 11:52 EST From: FAX0540@uoft02.utoledo.edu Subject: HX potential curves To: chemistry@ccl.net Status: R We are interested in photodissociation dynamics of HX molecules (X=Cl,Br,I). Does anybody have information on the potention curves of those diatomic molecules, particularly, excited states potentials. We will be interested in both ab initio or spectroscopic data. Thanks. Dr. Hua Guo Department of Chemistry University of Toledo From chemistry-request@ccl.net Tue May 28 12:57:33 1991 Date: Tue, 28 May 91 10:18 EST From: "DONALD B. BOYD" Subject: AMERICAN CHEMICAL SOCIETY MEETING To: chemistry@ccl.net Status: R THIS IS THE WEEK! The Joint Central-Great Lakes Regional American Chemical Society Meeting takes place this Wednesday, Thursday, and Friday at the University Place Conference Center, IUPUI (Indiana University-Purdue University at Indianapolis), 850 West Michigan St., Indianapolis, Indiana. The meeting features symposia on: Molecular, Electrical, Optical, and Magnetic Properties and Interactions Molecular Design and Modeling Protein and Enzyme Structure and Function Conformational Techniques Nonlinear Dynamics Gas Phase Metal Ion Chemistry Molecular Recognition Excitatory Amino Acids Neuropeptide Receptor Modulators Vasoactive Peptides HIV Protease Inhibitors For more information, call 317-274-3859 or 800-228-0808. From: BOYD DONALD B (MCVAX0::QSAR) To: VMS MAIL ADDRESSEE (BITNET::"chemistry@ccl.net") cc: BOYD DONALD B (MCVAX0::QSAR) From chemistry-request@ccl.net Tue May 28 14:53:50 1991 Date: Tue, 28 May 91 14:23:53 EDT From: landrum@ccl.net (Brian Landrum) Subject: 1-d solutions to schrodinger's eqn. To: chemistry@ccl.net Status: R I am looking for codes which will solve schrodinger's equation for the vibrational wavefunctions of a diatomic molecule. I need these for each bound state in the ground electronic state and also for wavefunctions in the dissociated continuum. These wave functions will then be integrated to obtain matrix elements which are used in transition rates or probabilities. I would appreciated any leads or help that you could offer. thanks Brian Landrum North Carolina State Univ. From chemistry-request@ccl.net Tue May 28 17:11:59 1991 Date: Tue, 28 May 91 15:51:05 -0400 From: sxs28@po.CWRU.EDU (Sanjay Srivastava) Subject: Conformational question To: chemistry@ccl.net Status: R I am working with a problem where I have to compute the probability of a molecule achieving different conformational states. Also to see how this varies as the number of flexible bonds increase. I am interested in finding out how other people have treated this subject. Could someone provide me with any reference to this kind of mathematical computation in conformational study. I am sure there would be lots of them but I couldnt find any while browsing through some of the papers that I could find on conformational analysis. Any help would be appreciated. Thanks. -Sanjay. (sxs28@po.cwru.edu)