From owner-chemistry@ccl.net Fri May 21 04:43:00 2010 From: "rinu iyer rinuiyer]=[gmail.com" To: CCL Subject: CCL: fullerene Message-Id: <-41905-100521043848-22388-nR6ysY7kKZ8RBh7hudaVzw:_:server.ccl.net> X-Original-From: rinu iyer Content-Type: multipart/alternative; boundary=000e0cd1ab6a583a210487169ef0 Date: Fri, 21 May 2010 14:08:42 +0530 MIME-Version: 1.0 Sent to CCL by: rinu iyer [rinuiyer(~)gmail.com] --000e0cd1ab6a583a210487169ef0 Content-Type: text/plain; charset=ISO-8859-1 can anyone tell me how to construct fullerene by using material studio -- K.R.Ramya Research fellow Indian Institute of Science Education & Research(IISER) Central Tower, Sai Trinity Building, Sutarwadi Road, Pashan, Pune 411021, INDIA --000e0cd1ab6a583a210487169ef0 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable can=A0anyone tell me how to construct fullerene by using material studio
--
K.R.Ramya
Research fellow
Indian Institute = of Science Education & Research(IISER)
Central Tower, Sai Trinity Bu= ilding, Sutarwadi Road, Pashan,
Pune 411021, INDIA
--000e0cd1ab6a583a210487169ef0-- From owner-chemistry@ccl.net Fri May 21 08:48:01 2010 From: "rinu iyer rinuiyer^gmail.com" To: CCL Subject: CCL: methane hydrates Message-Id: <-41906-100521084551-21839-EI2S5DrtCvg9CH4RwNEIUg]_[server.ccl.net> X-Original-From: rinu iyer Content-Type: multipart/alternative; boundary=000e0cd13bb2d47f1604871a1199 Date: Fri, 21 May 2010 18:15:44 +0530 MIME-Version: 1.0 Sent to CCL by: rinu iyer [rinuiyer]-[gmail.com] --000e0cd13bb2d47f1604871a1199 Content-Type: text/plain; charset=ISO-8859-1 can anyone tell me how to construct the structure of methane hydrates and also the software to bulid that structure. Thanks in advance. K.R.Ramya Research fellow Indian Institute of Science Education & Research(IISER) Central Tower, Sai Trinity Building, Sutarwadi Road, Pashan, Pune 411021, INDIA --000e0cd13bb2d47f1604871a1199 Content-Type: text/html; charset=ISO-8859-1 can anyone tell me how to construct the structure of methane hydrates and also the software to bulid that structure.

Thanks in advance.
K.R.Ramya
Research fellow
Indian Institute of Science Education & Research(IISER)
Central Tower, Sai Trinity Building, Sutarwadi Road, Pashan,
Pune 411021, INDIA
--000e0cd13bb2d47f1604871a1199-- From owner-chemistry@ccl.net Fri May 21 12:48:00 2010 From: "D. Boyd dboyd%%iupui.edu" To: CCL Subject: CCL: methane hydrates Message-Id: <-41908-100521124250-19600-TJhKZTvju9eVU0Z9o8volQ,+,server.ccl.net> X-Original-From: "D. Boyd" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; format=flowed; delsp=yes Date: Fri, 21 May 2010 12:42:38 -0400 Mime-Version: 1.0 (Apple Message framework v936) Sent to CCL by: "D. Boyd" [dboyd]-[iupui.edu] Dr. K.R. Ramya, I recommend you consult the work of Professor Shuzo Yoshioki, who has publsihed extensively on methane hydrates. E.g., "Application of the independent molecule model to elucidate the dynamics of structure I methane hydrate." doi:10.1016/j.jmgm.2006.08.007 http://www.sciencedirect.com/science?_ob=ArticleURL&_udi=B6TGP-4KT6GW5-1&_user=10&_coverDate=03%2F31%2F2007&_rdoc=1&_fmt=high&_orig=search&_sort=d&_docanchor=&view=c&_searchStrId=1343788457&_rerunOrigin=google&_acct=C000050221&_version=1&_urlVersion=0&_userid=10&md5=ec251bab6bac2d9fd9570fae503ef03b Don From owner-chemistry@ccl.net Fri May 21 13:27:00 2010 From: "Nicolas Ferre nicolas.ferre+*+univ-provence.fr" To: CCL Subject: CCL: Bjrn Roos special volume Message-Id: <-41909-100521095305-22425-pkh4Q+TsxFUo46uGSni0Zw=server.ccl.net> X-Original-From: "Nicolas Ferre " Date: Fri, 21 May 2010 09:53:03 -0400 Sent to CCL by: "Nicolas Ferre " [nicolas.ferre^-^univ-provence.fr] Dear CCL, A special volume of IJQC in honor of Bjrn Roos will be edited in a special volume of IJQC (guest Editors: Mike Robb, Luis Serrano-Andrs, Per Siegbahn and Roland Lindh). Manuscripts on method developments or applications in the field of multi-configurational electron structure theory will be accepted until the end of September. Best regards, Nicolas Ferre' Laboratoire Chimie Provence Universite' de Provence From owner-chemistry@ccl.net Fri May 21 16:05:00 2010 From: "may abdelghani may01dz-,-yahoo.fr" To: CCL Subject: CCL: ionic bond and the charges of its corresponding atoms Message-Id: <-41910-100521153349-6226-75ebEpd6uPUe0w/xVHY//g,server.ccl.net> X-Original-From: may abdelghani Content-Type: multipart/alternative; boundary="0-762109432-1274470419=:44905" Date: Fri, 21 May 2010 12:33:39 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: may abdelghani [may01dz~~yahoo.fr] --0-762109432-1274470419=:44905 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable fear CCLesr, A bond X-Y has a degree of ionic character, or it is an ionic bond. But its= corresponding atoms have the same charge type (both negative for example)?= ???????? its a normal case =0A=0A=0A --0-762109432-1274470419=:44905 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
fear CCLesr,

A bond X-Y has a= degree of ionic character, or it is an ionic bond. But its corresponding a= toms have the same charge type (both negative for example)????????? its a n= ormal case



=
=0A=0A=0A=0A=0A --0-762109432-1274470419=:44905-- From owner-chemistry@ccl.net Fri May 21 21:09:00 2010 From: "zouzou adnani zinebeladnani]^[hotmail.com" To: CCL Subject: CCL: odd geomertries Message-Id: <-41911-100521202545-11407-VWKuqX6h0j14HwZeBT0pzw[-]server.ccl.net> X-Original-From: "zouzou adnani" Date: Fri, 21 May 2010 20:25:43 -0400 Sent to CCL by: "zouzou adnani" [zinebeladnani~!~hotmail.com] HI everyone, I'm working on the computational study of interactions between iron atom and some quinoxaline derivatives. every time I end up with very odd geometries. this is my input file: # opt b3lyp/gen pseudo=read guess=save . 0 1 (z-matrix) C H N O 0 6-31g(d,p) **** Fe 0 cep-121g **** I tried to modify the iron position and I used different values of Maxcycle but it's not working I'm running out of time and I'm completely lost please help me thanks