From owner-chemistry@ccl.net Sun Apr 25 04:40:00 2010 From: "shabbir M agri_chemist|-|yahoo.com" To: CCL Subject: CCL: IR/Raman spectra have used to predict intermolecular interaction Message-Id: <-41711-100425043700-23214-v/4Cna/TB11siM7Ukq+0lg%%server.ccl.net> X-Original-From: "shabbir M" Date: Sun, 25 Apr 2010 04:36:59 -0400 Sent to CCL by: "shabbir M" [agri_chemist!A!yahoo.com] Dear Colleagues, I want to share sth. One of the differences b/t a Raman active mode and IR active mode is that an IR active mode always accompanied with change of Dipole moment while it is not the case in Raman active mode. I studied the interaction of a boron cluster (A) with an alkali metal (B). There was a Raman active mode involving the stretching of metal atom in and out of the cluster. After some modification in the cluster A (say substitution), the same raman active mode becomes IR active but its direction of Dipole moment is opposite (unlike first cluster-metal) away from cluster. Does it represent that the present modified cluster has less or more interaction with same metal? Any reference where IR/Raman spectra have used to predict intermolecular interaction theoretically? Any comment will be highly appreciatingThank a lot in advance! M.Shabbir From owner-chemistry@ccl.net Sun Apr 25 11:46:00 2010 From: "W. Flak williamflak,yahoo.com" To: CCL Subject: CCL: missing basis set Message-Id: <-41712-100425113836-13332-jXWX68X0CPz1rTdhhIOIgg]![server.ccl.net> X-Original-From: "W. Flak" Date: Sun, 25 Apr 2010 11:38:35 -0400 Sent to CCL by: "W. Flak" [williamflak[#]yahoo.com] Dear users Anybody has 6-31+G* and 6-311+G** basis set for iodine? I checked EMSK webpage, but it is not there. Any help would be appreciated. thanks