From owner-chemistry@ccl.net Thu Dec 23 11:28:01 2010 From: "William F. Coleman wcoleman:wellesley.edu" To: CCL Subject: CCL: Calculation absorption spectrum using Gaussian G03 Message-Id: <-43451-101223100247-5565-hWQPKle1wTZm+Ifyzu6lMA,+,server.ccl.net> X-Original-From: "William F. Coleman" Content-Type: multipart/alternative; boundary="--=_--22071c0a.22071b22.c939150c" Date: Thu, 23 Dec 2010 10:02:36 -0500 MIME-Version: 1.0 Sent to CCL by: "William F. Coleman" [wcoleman_._wellesley.edu] This is a multi-part message in MIME format. ----=_--22071c0a.22071b22.c939150c Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit An isolated gold atom is actually s1(d10f14), so I would check to make sure that the highest occupied orbital is predominately s in character, and proceed from there. Cheers, Flick _______________ William F. Coleman Professor of Chemistry Wellesley College Wellesley MA 02481 www.wellesley.edu/Chemistry/colemanw.html http://www.flicksstuff.com/photos/pictures.html new galleries 9/4/2010 Editor, JCE WebWare and JCE Featured Molecules http://www.jce.divched.org/JCEDLib/WebWare/ http://jchemed.chem.wisc.edu/JCEWWW/Features/MonthlyMolecules/index.html ----=_--22071c0a.22071b22.c939150c Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable <=21DOCTYPE HTML PUBLIC =22-//W3C//DTD HTML 4.0 Transitional//EN=22>
An isolated gold atom is actually s1(d10f14), so I would check to make sure tha= t the highest occupied orbital is predominately s in character, and proceed= from there.

Cheers,

Flick


_______________
William F. Coleman
Professor of Chemistry
Wellesley College
Wellesley MA 02481

www.wellesley.edu/Chemist= ry/colemanw.html
http://www.flicksstuff.com= /photos/pictures.html new galleries 9/4/2010

Editor, JCE WebWare and JCE Featured = Molecules
http://www.jce.divched.org/JCE= DLib/WebWare/
h= ttp://jchemed.chem.wisc.edu/JCEWWW/Features/MonthlyMolecules/index.html=


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