From chemistry-request@server.ccl.net Mon Jul 26 07:42:48 1999 Received: from mel.ruc.dk (mel.ruc.dk [130.225.220.27]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id HAA06586 for ; Mon, 26 Jul 1999 07:42:48 -0400 Received: from virgil.ruc.dk (virgil.ruc.dk [130.225.220.110]) by mel.ruc.dk (8.9.3/8.9.1) with ESMTP id NAA21725; Mon, 26 Jul 1999 13:38:29 +0200 (MET DST) Received: from VIRGIL/SpoolDir by virgil.ruc.dk (Mercury 1.40); 26 Jul 99 13:39:21 +0100 Received: from SpoolDir by VIRGIL (Mercury 1.40); 26 Jul 99 13:39:16 +0100 From: "Jens Spanget-Larsen" Organization: Roskilde Universitetscenter To: chemistry@ccl.net, "E. Lewars" Date: Mon, 26 Jul 1999 13:38:48 +0100 Subject: CCL:CALC RAMAN ACTIVITIES__HOW GOOD? Priority: normal X-mailer: Pegasus Mail for Windows (v2.23) Message-ID: Dear CCL: E. Lewars asked the following question (1999 July 25): > INTENSITIES OF IR BANDS--HOW GOOD? > > A lot has been published on correction factors for the *positions* (i.e. the > wavenumber values) of calculated IR bands; the canonical paper is A. P. Scott > and L. Radom, J. Phys. Chem., 1996, 100, 16502. > Has there been any published work on the the *relative intensities* of > calculated IR bands? I mean purely empirical comparison of calc and experimental > IR spectra, to see which methods give the best match to the real spectra, and > how, if possible, one can correct calc intensities to match the experimental. I would like to add the corresponding question concerning *Raman scattering activities*! Thank you, Yours, Jens >--< =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= JENS SPANGET-LARSEN Phone: +45 4674 2000 (RUC) Department of Chemistry +45 4674 2710 (direct) Roskilde University (RUC) Fax: +45 4674 3011 P.O.Box 260 E-Mail: JSL@virgil.ruc.dk DK-4000 Roskilde, Denmark http://www.rub.ruc.dk/dis/chem/psos/ =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=