From elewars@alchemy.chem.utoronto.ca Sat Dec 6 13:38:33 1997 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.8.3/950822.1) id NAA03820; Sat, 6 Dec 1997 13:01:40 -0500 (EST) Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.7.4/8.7.3) id NAA24680 for chemistry@www.ccl.net; Sat, 6 Dec 1997 13:01:40 -0500 (EST) Date: Sat, 6 Dec 1997 13:01:40 -0500 (EST) From: "E. Lewars" Message-Id: <199712061801.NAA24680@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: SIMPLE INFO: ACCEPTED C-C FORCE CONSTANT Hello, could someone please tell me the accepted force constant for the C-C (in ethane if possible) stretch force constant. If possible in N m^-1, or kJ mol^-1/A^2. I have a book with some value I suspect are wrong [...some values...]. The ref would also be appreciated. Thanks E. Lewars ===== [that should be ...accepted value...] ==== From lavelle@mbi.ucla.edu Sat Dec 6 15:38:33 1997 Received: from rho.ben2.ucla.edu for lavelle@mbi.ucla.edu by www.ccl.net (8.8.3/950822.1) id PAA04237; Sat, 6 Dec 1997 15:25:17 -0500 (EST) Received: from ewald.mbi.ucla.edu (ewald.mbi.ucla.edu [128.97.39.21]) by rho.ben2.ucla.edu (8.8.5/8.8.5) with SMTP id MAA25162 for ; Sat, 6 Dec 1997 12:25:18 -0800 Received: from red5.mbi.ucla.edu by ewald.mbi.ucla.edu (5.65v3.2/1.1.10.5/09Oct97-1217PM) id AA23417; Sat, 6 Dec 1997 12:25:18 -0800 Message-Id: <3.0.32.19971206123339.00a3e8b0@mbi.ucla.edu> X-Sender: lavelle@mbi.ucla.edu X-Mailer: Windows Eudora Pro Version 3.0 (32) Date: Sat, 06 Dec 1997 12:33:39 -0800 To: chemistry@www.ccl.net From: Laurence Lavelle Subject: KGNMOL-1988 & KGNMOL-1989 non-commercial ab initio packages. Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" KGNMOL-1988 & KGNMOL-1989 by Corongiu, Clementi & Chakravorty are available >from QCPE as non-commercial ab initio packages. The information I have on them is limited but appears impressive (as non-commercial ab initio packages). Since I am more familiar with the commercial ab initio packages of SPARTAN and GAUSSIAN, I would appreciate any comments on KGNMOL-1988 & KGNMOL-1989. Thanks Laurence Lavelle From elewars@alchemy.chem.utoronto.ca Sat Dec 6 16:38:35 1997 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.8.3/950822.1) id PAA04368; Sat, 6 Dec 1997 15:55:52 -0500 (EST) Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.7.4/8.7.3) id PAA28974 for chemistry@www.ccl.net; Sat, 6 Dec 1997 15:55:53 -0500 (EST) Date: Sat, 6 Dec 1997 15:55:53 -0500 (EST) From: "E. Lewars" Message-Id: <199712062055.PAA28974@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: C-C FORCE CONSTANT? 1997 Dec 6 Could someone please give me the value, and the ref, for the _accepted_ C-C (preferably in ethane) stretch force constant? (N m^-1 molecule^-1, or kJ A^-2, mol^-1 if possible). I have a table of values I think are wrong. Thanks E. Lewars ========================x