From tamulis@mserv.itpa.lt Wed May 20 14:08:38 1998 Received: from mserv.itpa.lt (mserv.itpa.lt [193.219.53.20]) by ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id OAA25655; Wed, 20 May 1998 14:08:11 -0400 (EDT) Received: from localhost (tamulis@localhost) by mserv.itpa.lt (8.8.8/8.8.8) with SMTP id UAA05803; Wed, 20 May 1998 20:02:48 +0200 (CEST) (envelope-from tamulis@mserv.itpa.lt) Date: Wed, 20 May 1998 20:02:48 +0200 (CEST) From: Arvydas Tamulis To: gwaltney@qtp.ufl.edu, cramer@maroon.tc.umn.edu, ck@ws2.theochem.uni-hannover.de, husuter@cscs.ch, frj@dou.dk, Matthew.Harbowy@tjlus.sprint.com, acp37@rs1.rrz.uni-koeln.de, CHEMISTRY@www.ccl.net, CHEMISTRY-REQUEST@www.ccl.net, MAILSERV@www.ccl.net Subject: Electronic spectra of molecules and supermolecules Message-ID: MIME-Version: 1.0 Content-Type: MULTIPART/MIXED; BOUNDARY="0-263223700-886433891=:17617" Content-ID: This message is in MIME format. The first part should be readable text, while the remaining parts are likely unreadable without MIME-aware tools. Send mail to mime@docserver.cac.washington.edu for more info. --0-263223700-886433891=:17617 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII Content-ID: Dear Netters, At the present time I am investigating by ab initio quantum chemical computational methods several my designed unimolecular molecular computing devices which consist from electron donor and electron acceptor molecules: TTF (or Carbazole) \ \ Benzene---Fullerene C60 / / 1,4-phenylenediamine and TTF (or Carbazole) \ \ C60---EA2 / / ED2 Where ED2 is another one electron donor molecule - different from TTF or Carbazole and EA2 is a weak electon acceptor molecule (EA2) in comparison to C60 fullerene molecule. ED2 can be TTF analog molecule, Carbazole, Dibromcarbazole, 1,4-phenylenediamine, N,N,N',N'-tetramethyl-1,4-phenylenediamine, or something else electron donor molecule. EA2 can be Benzene, 1,2,4,5-tetracynao-benzene, etc. I am designing molecular devices from C60 by the opening double bond between two hexagonal rings. Experimentaly it was done by F. Wudl et al and described in "Chemistry and Physics of Fulleroids and Methanofullerenes" in the book "The Ghemistry and Physics of Fullerenes 10 (and 5) Years Later, ed. Wanda Andreoni, NATO ASI Series, Series E: Applied Sciences - vol.316, 1966 Kluwer Academic Publishers, p.p.257-265. My questin to you is maybe you can advise me how it is better to choose in Gaussian 94 the keyword options for the calculation of electronic spectra of above electron donor and acceptor molecules, diades consisting: ED-bridge-EA, and all the molecular devices. Do it is possible to reoptimise the geometry of molecular devices in the excited states? Thanking your in advance. Attached please find summary of our recent and current research in Word 7.0 for Windows 95 format. With best regards. 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