CCL: Interpretation of Excited States
- From: "Telkuni Tsuru"
<telkuni^^^venus.dti.ne.jp>
- Subject: CCL: Interpretation of Excited States
- Date: Sun, 20 Nov 2005 02:55:01 +0900
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