[Ifeffit] posting to the ifeffit mailing list
eunsuk1986 at hotmail.com
Mon Jan 5 21:22:15 CST 2009
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 0.000O: Charge transfer : -0.280 Electron counts for each orbital momentum: 0 1.843 1 4.354 2 0.087 3 0.000It is known that the electron number of Ti atom ( the atomic number 22) 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 =6.284So 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 at bnl.gov> To: eunsuk1986 at 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 at millenia.cars.aps.anl.gov> rather than to> ifeffit at 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 list > 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 at 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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