From owner-chemistry@ccl.net Sat Nov 12 07:57:00 2011 From: "=?ISO-8859-1?Q?Juan_Arag=F3?= juan.arago]![uv.es" To: CCL Subject: CCL:G: Raman intensities in Gaussian Message-Id: <-45873-111111124402-10956-tbMh1eYYLKJJr8W22dUFcg|-|server.ccl.net> X-Original-From: =?ISO-8859-1?Q?Juan_Arag=F3?= Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 11 Nov 2011 18:43:50 +0100 MIME-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?Juan_Arag=F3?= [juan.arago[a]uv.es] Dear all, I'm trying to look for how gaussian computes Raman intensities but my search has not been very successful. Could someone recommend me any paper where I can find this information? Thanks in advance. Juan -- ------------------------------------------------------------- Juan Aragó March Universitat de València Instituto de Ciencia Molecular Catedrático José Beltrán nº2 E-46980 Paterna (Valencia) España Despacho 0.1.6 e-mail: juan.aragó Phone: +34 963544428 fax: +34 963543274 ------------------------------------------------------------- From owner-chemistry@ccl.net Sat Nov 12 21:21:00 2011 From: "willsd^-^appstate.edu" To: CCL Subject: CCL:G: Raman intensities in Gaussian Message-Id: <-45874-111112132925-21714-xiFyMKCToXs3CUpOIXFcjg-*-server.ccl.net> X-Original-From: Content-Disposition: inline Content-Language: en Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Sat, 12 Nov 2011 18:19:40 GMT MIME-Version: 1.0 Sent to CCL by: [willsd[]appstate.edu] Gaussian computes Raman activites which are a major, but not the only, contributor to measured Raman intensities. The intensity depends also on: laser excitation and observation directions, polarizations of same, laser frequency, type of detector (power or photon counting), and temperature. A recent CCL posting described a python tool to convert activity into intensity which listed the following references for how this conversion was done: Raman intensities are obtained according to: [1] P.L. Polavaru, J. Phys. Chem. 94 (1990) 8106. [2] V. Krishnakumar, G. Keresztury, T. Sundius, R. Ramasamy, J. Mol. Struct. 702 (2004) 9. [3] S.D. Williams, T.J. Johnson, T.P. Gibbons, C.L. Kitchens, Theor. Chem. Acc. 117 (2007) 283. Steve Williams ----- Original Message ----- > From: "Juan Aragó juan.arago]![uv.es" Date: Saturday, November 12, 2011 8:32 am Subject: CCL:G: Raman intensities in Gaussian To: "Williams, Steve " > > Sent to CCL by: =?ISO-8859-1?Q?Juan_Arag=F3?= [juan.arago[a]uv.es] > Dear all, > > I'm trying to look for how gaussian computes Raman intensities but > my > search has not been very successful. Could someone recommend me any > paper where I can find this information? > Thanks in advance. > Juan > > -- > ------------------------------------------------------------- > Juan Aragó March > > Universitat de València > Instituto de Ciencia Molecular > Catedrático José Beltrán nº2 > E-46980 Paterna (Valencia) > España > > Despacho 0.1.6 e-mail: juan.aragó > Phone: +34 963544428 fax: +34 963543274 > ------------------------------------------------------------- > > > > -= This is automatically added to each message by the mailing > script =- > To recover the email address of the author of the message, please > changethe strange characters on the top line to the |,| sign. You can > also> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/> > >