From owner-chemistry@ccl.net Tue Nov 1 09:56:00 2005 From: "Telkuni Tsuru telkuni_+_venus.dti.ne.jp" To: CCL Subject: CCL: Circular Dichroism (CD) Message-Id: <-29857-051101094807-4931-WtAr+G9LXh6w6RGDtISNSg;;server.ccl.net> X-Original-From: "Telkuni Tsuru" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="iso-2022-jp" Date: Tue, 1 Nov 2005 23:05:41 +0900 MIME-Version: 1.0 Sent to CCL by: "Telkuni Tsuru" [telkuni::venus.dti.ne.jp] Hello, CCLers. I like to know the relationship between the circular dichroism(CD) and quantum chemistry. I've tried to retrieve the books and web-sites which describe the mechanism of the CD with the view point of quantum chemistry(or with quantum chemical words), but I can't find suitable document. Could you recommend me some good papers or web-sites which describe the CD with quantum chemical words ? When I get replies, I will summarize them and upload to this ML. Sincerely yours, ---------------------------------------------------- Telkuni Tsuru telkuni!=!venus.dti.ne.jp Bunshi Gijyutu From owner-chemistry@ccl.net Tue Nov 1 11:08:01 2005 From: "errol lewars elewars~~trentu.ca" To: CCL Subject: CCL:G: Gibb's free energy Message-Id: <-29858-051101104753-28884-GaoskOICQCQ+LGkfGEtsQw^_^server.ccl.net> X-Original-From: errol lewars Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 01 Nov 2005 09:48:05 -0500 MIME-Version: 1.0 Sent to CCL by: errol lewars [elewars]*[trentu.ca] 2005 Nov 1 Hello, See too "Predicting thermochemistry with Gaussian", ChemBioNews, 2004, 14(3) (CH4 combustion) also, in the CCL archives, 2003, there is a discussion of free energy calculations (and a summary by, I think, G. Yi). E. Lewars ==== Shobe, David dshobe!A!sud-chemieinc.com wrote: > It's easy if you use one of the multi-step methods (G3, CBS-Q, etc.): > a Gibbs free energy function (in hartrees) is part of the final output. > > Otherwise, thermodynamic data can be obtained from a freq calculation; > the entropy and the thermal energy are in the section after the > frequencies table. > > > --David Shobe, Ph.D., M.L.S. > Süd-Chemie, Inc. > phone (502) 634-7409 > fax (502) 634-7724 > > Don't bother flaming me: I'm behind a firewall. > > > ------------------------------------------------------------------------ > *From:* owner-chemistry_+_ccl.net [mailto:owner-chemistry_+_ccl.net] > *Sent:* Sunday, October 30, 2005 6:01 AM > *To:* Shobe, David > *Subject:* CCL:G: Gibb's free energy > > Hi, > > How to calculate the Gibb's free energy for a molecule using gaussian > software ? > > Sincerely, > > ------------------------------------------------------------------------ > *Appel audio GRATUIT partout dans le monde* avec le nouveau Yahoo! > Messenger > Téléchargez le ici ! > > > This e-mail message may contain confidential and / or privileged > information. If you are not an addressee or otherwise authorized to > receive this message, you should not use, copy, disclose or take any > action based on this e-mail or any information contained in the > message. If you have received this material in error, please advise > the sender immediately by reply e-mail and delete this message. > Thank you. From owner-chemistry@ccl.net Tue Nov 1 11:43:00 2005 From: "Marcel Swart m.swart ~~ few.vu.nl" To: CCL Subject: CCL: Circular Dichroism (CD) Message-Id: <-29859-051101105322-29392-Qx/8eilJSJNHhUaJwHX+eQ,;,server.ccl.net> X-Original-From: Marcel Swart Content-Type: multipart/alternative; boundary=Apple-Mail-5-81796957 Date: Tue, 1 Nov 2005 16:52:15 +0100 Mime-Version: 1.0 (Apple Message framework v623) Sent to CCL by: Marcel Swart [m.swart{:}few.vu.nl] --Apple-Mail-5-81796957 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=WINDOWS-1252; format=flowed See the website of Jochen Autschbach where many papers deal with CD=20 spectra: http://www.nsm.buffalo.edu/~jochena/publications/publications.html On Nov 1, 2005, at 3:05 PM, Telkuni Tsuru telkuni_+_venus.dti.ne.jp=20 wrote: > I like to know the relationship between the circular dichroism(CD) > and quantum chemistry. > > I've tried to retrieve the books and web-sites which describe the > mechanism of the CD with the view point of quantum chemistry(or > with quantum chemical words), but I can't find suitable document. > > Could you recommend me some good papers or web-sites which > describe the CD with quantum chemical words ? > > When I get replies, I will summarize them and upload to this ML. > > Sincerely yours, > ---------------------------------------------------- > Telkuni Tsuru telkuni^-^venus.dti.ne.jp > Bunshi Gijyutu =96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96= =96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96 dr. Marcel Swart Theoretische Chemie Vrije Universiteit Amsterdam Faculteit der Exacte Wetenschappen De Boelelaan 1083 1081 HV Amsterdam The Netherlands Tel +31-(0)20-5987619 Fax +31-(0)20-5987629 E-mail m.swart:few.vu.nl Web http://www.few.vu.nl/~swart =96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96= =96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96 --Apple-Mail-5-81796957 Content-Transfer-Encoding: quoted-printable Content-Type: text/enriched; charset=WINDOWS-1252 See the website of Jochen Autschbach where many papers deal with CD spectra: http://www.nsm.buffalo.edu/~jochena/publications/publications.html On Nov 1, 2005, at 3:05 PM, Telkuni Tsuru telkuni_+_venus.dti.ne.jp wrote: I like to know the relationship between the circular dichroism(CD)=20 and quantum chemistry.=20 I've tried to retrieve the books and web-sites which describe the=20 mechanism of the CD with the view point of quantum chemistry(or=20 with quantum chemical words), but I can't find suitable document. Could you recommend me some good papers or web-sites which=20 describe the CD with quantum chemical words ? When I get replies, I will summarize them and upload to this ML. Sincerely yours, ---------------------------------------------------- Telkuni Tsuru telkuni^-^venus.dti.ne.jp Bunshi Gijyutu = Helvetica=96=96=96=96=96= =96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96= =96=96=96=96=96=96=96=96=96=96=96=96=96=96 = Papyrusdr. Marcel Swart = Papyrus = OsakaTheoretische Chemie Vrije Universiteit Amsterdam Faculteit der Exacte Wetenschappen De Boelelaan 1083 1081 HV Amsterdam The Netherlands Tel +31-(0)20-5987619 Fax +31-(0)20-5987629 E-mail m.swart:few.vu.nl Web http://www.few.vu.nl/~swart = Helvetica=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96= =96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96 --Apple-Mail-5-81796957-- From owner-chemistry@ccl.net Tue Nov 1 19:50:00 2005 From: "Jeff Nauss jnauss~!~accelrys.com" To: CCL Subject: CCL: Accelrys Customer Training for December Message-Id: <-29861-051101193527-25115-8MgItknarIFhMJAWgI97qg-,-server.ccl.net> X-Original-From: Jeff Nauss Content-Type: text/plain; charset="US-ASCII" Date: Tue, 1 Nov 2005 16:35:12 -0800 MIME-Version: 1.0 Sent to CCL by: Jeff Nauss [jnauss],[accelrys.com] Accelrys Inc. are holding the following training workshops during December 2005. 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