From chemistry-request #at# ccl.net Fri Jun 17 13:45:45 2005 Received: from smtpgw.sud-chemieinc.com (smtpgw.sud-chemieinc.com [208.23.162.5]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j5HHjclC019254 for ; Fri, 17 Jun 2005 13:45:38 -0400 Received: from localhost (localhost.localdomain [127.0.0.1]) by localhost.sud-chemieinc.com (Postfix) with ESMTP id 6B23A324171 for ; Fri, 17 Jun 2005 13:31:26 -0400 (EDT) Received: from smtpgw.sud-chemieinc.com ([127.0.0.1]) by localhost (smtpgw.sud-chemieinc.com [127.0.0.1]) (amavisd-new, port 10024) with ESMTP id 22789-01 for ; Fri, 17 Jun 2005 13:31:24 -0400 (EDT) Received: from srvkyec1.americas.sc-world.com (srvkyec1.americas.sc-world.com [10.16.100.11]) by smtpgw.sud-chemieinc.com (Postfix) with ESMTP id 6B4953241A1 for ; Fri, 17 Jun 2005 13:31:18 -0400 (EDT) Received: from srvkyem1.americas.sc-world.com ([10.16.100.68]) by srvkyec1.americas.sc-world.com with Microsoft SMTPSVC(5.0.2195.6713); Fri, 17 Jun 2005 13:44:37 -0400 x-mimeole: Produced By Microsoft Exchange V6.0.6556.0 content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Subject: RE: Force Constants Date: Fri, 17 Jun 2005 13:44:37 -0400 Message-ID: <9DD56492790889439F731F5BD6DACA0007D78B22~at~srvkyem1.americas.sc-world.com> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: Force Constants Thread-Index: AcVyvH4glacHDmj7SvWXeso8YXT+UAApVIuA From: "Shobe, David" To: X-OriginalArrivalTime: 17 Jun 2005 17:44:37.0737 (UTC) FILETIME=[3B37E590:01C57364] X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id j5HHjjlC019297 1 eV = 1.60218 x 10^-19 J thus 1 eV/A = (1.60218 x 10^-19 J)/(10^-10 m) = 1.60218 x 10^-9 N and 1 N = 6.2415 x 10^8 eV/A 1 dyne = 10^-5 N thus 1 mDyne = 10^-11 N So the conversion factor is 1 mdyne/A = 6.2415 x 10^-3 eV/A^2. --David Shobe, Ph.D., M.L.S. S|d-Chemie, Inc. phone (502) 634-7409 fax (502) 634-7724 Don't bother flaming me: I'm behind a firewall. -----Original Message----- From: Computational Chemistry List [mailto:chemistry-request~at~ccl.net] On Behalf Of Pradyumna Shaakuntal Singh Sent: Thursday, June 16, 2005 12:58 PM To: chemistry~at~ccl.net Subject: CCL:Force Constants Hello, Could someone on this list please suggest how I could obtain a force-constant for a diatomic and triatomic molecule in eV/A^2 instead of mDyne/A. I am using Gaussian at the B3LYP/MP2 level. Thanks, Pradyumna -= This is automatically added to each message by the mailing script =- To send e-mail to subscribers of CCL put the string CCL: on your Subject: line and send your message to: CHEMISTRY~at~ccl.net Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST~at~ccl.net HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs If your is mail bouncing from ccl.net domain due to spam filters, please use the Web based form from CCL Home Page -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+