From owner-chemistry@ccl.net Sat Nov 19 14:16:00 2005 From: "Telkuni Tsuru telkuni(_)venus.dti.ne.jp" To: CCL Subject: CCL: Interpretation of Excited States Message-Id: <-30004-051119125507-23957-vgUmwcAApIXqHnRg+sWexA .. server.ccl.net> X-Original-From: "Telkuni Tsuru" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="iso-2022-jp" Date: Sun, 20 Nov 2005 02:55:01 +0900 MIME-Version: 1.0 Sent to CCL by: "Telkuni Tsuru" [telkuni#%#venus.dti.ne.jp] Hello, CCLers. I like to know correct interpretation of excited states description with following example(TDDFT result of Gaussain98W) and have two question. Excited State 7: Singlet-E1G 9.6919 eV 127.92 nm f=0.0000 . . . . . . . . 11 -> 30 -0.00740 12 -> 42 0.00110 13 -> 22 -0.02923 13 -> 47 0.00297 . . . . . . . . ** This is the example. You don't have to mind wave-length. ** Question1) Symmetry of orbital No.12 is A1G. Can electron excite gerade representation to gerade representation? (A1G to E1G ?) Question2) Each value of right side of orbital number is wave-function coefficients. Does the plus/minus sign of these coefficients have any quantum meaning for excitaion? If one should pay attention to plus values, "13 -> 47 0.00297" is the most effective component of these four relation? Or, when one takes absolute value, "13 -> 22 -0.02923" is the most effective component? Any responses I'll appreciate. I will summarize them and upload to this ML. Sincerely yours, ---------------------------------------------------- Telkuni Tsuru telkuni:venus.dti.ne.jp Bunshi Gijyutu