From chemistry-request@server.ccl.net Wed Mar 29 09:18:07 2000 Received: from sp81.msi.umn.edu (sp81.msi.umn.edu [128.101.135.81]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA10698 for ; Wed, 29 Mar 2000 09:18:07 -0500 Received: from sp67.msi.umn.edu (sp67.msi.umn.edu [128.101.135.67]) by sp81.msi.umn.edu (8.9.3/8.9.3) with SMTP id IAA31436 for ; Wed, 29 Mar 2000 08:17:55 -0600 Date: Wed, 29 Mar 2000 08:17:55 -0600 (CST) From: William Johnson X-Sender: wtgj@sp67.msi.umn.edu To: "CHEMISTRY@ccl.net" Subject: CCL:Huckel energies for buckminsterfullerene In-Reply-To: <200003290144.JAA05133@ms.dicp.ac.cn> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello all, A while ago someone asked for the Huckel energies for the MOs of buckminsterfullerene. Unfortunately, I deleted the message before I realized how simple it would be to obtain them. If you search on Yahoo! for Huckel theory, the second hit takes you to a JAVA based simple Huckle MO calculator. Since simple Huckel theory doesn't care about the geometry, only the connectivity, you can draw in the flattened buckminsterfullerene and obtain the eigenvalues and eigenvectors for that particular connectivity matrix. It takes a little time to draw in the 60 carbons, but it'll draw the MOs right on the structure for you when you're done. So, anyway, here are the results you asked for. The coeffs. for beta are listed (remember that beta's a negative quantitiy, so the bottom thirty MOs are occupied): Degeneracy Coeffs. ---------- ------- 3 -2.618 4 -2.562 4 -2.000 5 -1.618 3 -1.438 5 -1.303 3 -0.382 3 -0.139 5 0.618 9 1.000 4 1.562 3 1.820 5 2.303 3 2.757 1 3.000 If you go to the site, be careful with the minimization button near the end of your construction. Hope this helps. William T. Johnson Post-Doc, Univ. of Minnesota, Twin Cities wtgj@pollux.chem.umn.edu