From pettsj@visigoth.demon.co.uk Wed Dec 15 12:56:00 1993 Received: from post.demon.co.uk for pettsj@visigoth.demon.co.uk by www.ccl.net (8.6.4/930601.1506) id LAA16595; Wed, 15 Dec 1993 11:59:55 -0500 Received: from visigoth.demon.co.uk by post.demon.co.uk id aa17637; 15 Dec 93 16:53 GMT Date: Wed, 15 Dec 93 16:54:59 GMT From: James Petts Subject: Molecular Modelling MSc Course in UK??? To: CHEMISTRY@ccl.net X-Mailer: LeeMail 2.0.3 Message-Id: Does anybody know of a molecular modelling MSc course in the UK, full- or part-time? -- == James Petts == From jkl@ccl.net Wed Dec 15 15:56:01 1993 Received: from krakow.ccl.net for jkl@ccl.net by www.ccl.net (8.6.4/930601.1506) id PAA18639; Wed, 15 Dec 1993 15:16:50 -0500 From: Jan Labanowski Received: from localhost for jkl@ccl.net by krakow.ccl.net (8.6.4/920428.1525) id PAA05608; Wed, 15 Dec 1993 15:16:50 -0500 Date: Wed, 15 Dec 1993 15:16:50 -0500 Message-Id: <199312152016.PAA05608@krakow.ccl.net> To: chemistry@ccl.net Subject: New additions to CCL archives Cc: jkl@ccl.net Dear Netters, Two things: 1) The archives of CCL are now available on gopher. You have two choices: gopher www.ccl.net 70 or just gopher www.ccl.net Default port 70 puts you in the main menu of the Ohio Supercomputer Center Gopher. You need to click on Chemistry List, and here you are. gopher infomesiter.osc.edy 73 If you use port 73, you will be directly placed in Chemistry List archives (you save one click but need to type 73, whatever is easier for you...). 2) I started to collect information about conferences in the area of Computational Chemistry. Some of them are already in the file conferences in the /pub/chemistry/info directory. You can get this file via anonymous ftp: ftp www.ccl.net Name: anonymous Password: Your e-mail address ftp> cd pub/chemistry/info ftp> get conferences ftp> quit or via gopher (go to Chemistry List, then info, then get conferences) or via our incredible mail service. Send a message: select chemistry cd info get conferences quit to MAILSERV@ccl.net. The list of conferences is not even close to complete. There may be also many typos. I encorage all organizers, participants, showbiz presenters and selected victims (keynote speakers) to retrieve this list, and expand/correct it (Sorry --- The Holiday spirit gets to me...). Please send your corrections/extensions to my address: jkl@ccl.net. Jan Labanowski CCL Coordinator Ohio Supercomputer Center jkl@ccl.net From carolina@ce.ifisicam.unam.mx Wed Dec 15 19:56:04 1993 Received: from ce.ifisicam.unam.mx.ifisicam.unam.mx for carolina@ce.ifisicam.unam.mx by www.ccl.net (8.6.4/930601.1506) id TAA21208; Wed, 15 Dec 1993 19:21:33 -0500 Message-Id: <199312160021.TAA21208@www.ccl.net> Received: by ce.ifisicam.unam.mx (16.7/16.2) id AA01314; Wed, 15 Dec 93 18:24:52 -0600 From: Carolina Subject: Negative Ionization Potential? To: CHEMISTRY@oscsunb.ccl.net (SEND_NEWS) Date: Wed, 15 Dec 93 18:24:50 CST Mailer: Elm [revision: 70.30] Dear Netters: While taking a course on Semiempirical methods, I was given the assigment of determining the effect of increasing the charge of a polyanionic molecule on its Ionization potential. So, according to Koopman's theorem I found (with AM1) that: Neutral molecule HOMO=-10.456 eV thus IP=+10.456 eV With charge of -6 HOMO=-0.367 eV IP=+0.367 with charge of -12 HOMO=+8.879 eV IP=-8.879 The first two make sense to me, because according to the IP definition it will be the energy we need for infinite removal of the ionized electron. However, I do not understand the significance of a negative ionization potential; or maybe I do not understand what process the ioinization potential refers to. Please help! Thanks a million. -- ___________________________________________________________________ CAROLINA GODOY-ALCANTAR Facultad de Ciencias Universidad del Edo. de Morelos Chamilpa, Morelos. email: carolina@ifisicam.unam.mx