Hello Bruce Ravel
I have another questions. I got the charge transfer of TiO2 from FEFF8 as following;
Ti: (not absorber)
Charge transfer : 0.556
Electron counts for each orbital momentum:
0 0.408
1 6.678
2 2.350
3 0.000
O:
Charge transfer : -0.280
Electron counts for each orbital momentum:
0 1.843
1 4.354
2 0.087
3 0.000
It is known that the electron number of Ti atom ( the atomic number 22)&nbs!
p;is 1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^2.
In the results of FEFF, 0 is s orbital, 1 is p orbital so on.. right?
as you know, there is each s-orbital or p-orbital in principal quantum number.
which orbital momentum of principle quantum number does 0, 1, 2 and 3 mean?
second
I cant understand electron counts.
I thought that Charge transfer was calculated by electron counts for each orbital momentum, comparing the electron counts of free atom.
So I tried to calculate like this:
In free oxygen atom case, 2^s has 2 electron, 2^p has 4 electron.
The electron counts calculated by FEFF8 is 1.843 + 4.354 + 0.087 =6.284
So charge transfer is 6 - 6.284 = 0.284
The charge thransfer, 0.284, obtained from my calculation is different from the value of FEFF8.
How can I get charge transfer form electron counts?
> From: bravel@bnl.gov
> To: eunsuk1986@hotmail.com
> Subject: posting to the ifeffit mailing list
> Date: Mon, 5 Jan 2009 17:10:31 -0500
>
>
> Hi Jeong,
>
> I think I know what went wrong with your post to the mailing list from last
> Friday. I think that you (for some reason) sent the mail to
> ifeffit-bounces@millenia.cars.aps.anl.gov
> rather than to
> ifeffit@millenia.cars.aps.anl.gov
>
> The second address is the normal point of entry to the mailing list. The
> other address is part of the mailing list administration. I am not sure how
> you ended up sending email there. Weird. If you make sure to send your mail
> to the second address, it should get posted without any problems.
>
> If you do have any problems posting to the mailing list, I will probably be
> notified automatically. But if you attempt to send mail to the mailing l!
ist
> and have any problems, please let me know as soon as possible so I can try to
> correct the problem.
>
> Regards,
> B
>
> --
>
> Bruce Ravel ------------------------------------ bravel@bnl.gov
>
> National Institute of Standards and Technology
> Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2
> Building 535A
> Upton NY, 11973
>
> My homepage: http://xafs.org/BruceRavel
> EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/
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