- Ifeffit - millenia.cars.aps.anl.gov

uncertainty in linear combination analysis
by Pushan Shah 29 Jan '09

29 Jan '09

Hello Everyone! How can I estimate an uncertainty in linear combination analysis and calculate them in percentage error? Many thanks, Pushan

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about Farrel Lytle data of Na2WO4.2H2O
by Yordy Licea Fonseca 28 Jan '09

28 Jan '09

Hi, Sorry, I could not find enough information. Would any of you tell me, please, how is the EXAFS data tabulated in Farrel Lytle data base? The first column is the energy, what about others? I would like to obtain the absorption coefficient vs energy from this file: http://ixs.csrri.iit.edu/data/Farrel_Lytle_data/RAW/W/wna.095 Best wishes, -- Yordy E. Licea Fonseca Departamento de Físico-Química Instituto de Química-IQ/UFRJ Laboratório de Catálise Heterogênea Rio de Janeiro, RJ, CEP 21.949-909 Brasil Email: yliceafonseca(a)gmail.com

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Trouble with fitting with Artemis
by Juraci A. Sampaio 28 Jan '09

28 Jan '09

Hi there!I'm getting the following message when I try to fit my data:WARNING. The following variables had no effect on the fit: !! >> amp !! >> enot !! >> delr !! >> ss The data that I am trying to fit is the Cu metal example that come with the iffefit package. I am running Artemis on a Mac, OSX 10.4.11.I could run the fitting on a mac OSX 10.5 and it worked fine. I reinstall the IXAFS package but it didn't work.I am wondering what could be wrong with my machine/software?Thanks a lot.Juraci Sampaio _________________________________________________________________ Confira vídeos com notícias do NY Times, gols direto do Lance, videocassetadas e muito mais no MSN Video! http://video.msn.com/?mkt=pt-br

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EXAFS data
by abhijeet gaur 28 Jan '09

28 Jan '09

Hi We have Farell Lytle type data. When we put that into ATHENA we get the Energy curve. But we are not able to extract that Energy converted data from ATHENA . We tried to import the data in ORIGIN but we could not do so though the graph was imported.So if there is any way to extract the data please let us know. Thanks Abhijeet

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Energy shift
by Eugenio Otal 27 Jan '09

27 Jan '09

Hi all, I finished simulations of Er(OH)3, ErO(OH) and Er2O3, when I compared the spectras with the samples and I found a shift in energy equal to 5.5 eV.Even between the meassured and calculated spectra of Er2O3, which was previously calibrated with a niquel film standard. Is this shift part of the bussines? Thanks, euG

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Re: [Ifeffit] Cumulant expansion fittings
by Patrick Kluth 27 Jan '09

27 Jan '09

Hi Matt, >Of course, XAFS *is* a one-dimensional probe, not a three-dimensional one. >At least ignoring for the moment the angular dependence of multiple >scattering, XAFS is sensitive to g(r) only. Sadly, this is sometimes >forgotten in the literature, and one sees attempts to distinguish >"sigma^2_perpendicular" and "sigma^2_parallel", which is a good sign of a >paper that is complete nonsense. I don`t agree with you in this point. To my understanding, because EXAFS is a one-dimensional probe and it measures the average over instantaneous inter-atomic distances, it is only sensitive to the motion relative to each other along the bond-direction - and thus measures sigma^2_parallel. Combined with XRD which measures the the atomic motion averaged over all directions one can then extract a "sigma^2_perpendicular". If we are talking about the same literature this point is well elaborated in there and I don`t think it is nonsense. Please correct me if I am wrong. Cheers, Patrick --------------------------------------------------------------------- Dr. Patrick Kluth Fellow, ARC Australian Research Fellow Department of Electronic Materials Engineering Research School of Physics and Engineering The Australian National University Canberra, ACT 0200 AUSTRALIA Phone: +61 2 6125 0358 Fax: +61 2 6125 0511 Mobile: +61 408 66 31 04 Email: patrick.kluth(a)anu.edu.au http://www.rsphysse.anu.edu.au/eme ---------------------------------------------------------------------

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small-screen version of Athena document
by Bruce Ravel 26 Jan '09

26 Jan '09

Hi, There is now a version of the Athena User's Guide which is intended for small-screen device (like my the new toy I got this weekend). Here is the URL: http://cars9.uchicago.edu/~ravel/software/doc/Athena/mobile/ This is very similar to the normal html version of the User's Guide, except for a few changes in layout to make it work better on a small screen. The mobile version is not perfect yet, but it is much more legible than the normal version. I have tested it mostly in Explorer on Windows Mobile 6. (I have also tested it under Opera for mobile devices, but I am not happy with how either version gets displayed there.) Hopefully this will be helpful for someone. Regards, B -- Bruce Ravel ------------------------------------ bravel(a)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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Query regarding measurement uncertainity
by Bindu R. 26 Jan '09

26 Jan '09

Dear all, I have one doubt regarding the measurement uncertainty in R- space (εR). In the manual it is written that εR is evaluated from the rms value of FT in the range 15-20 Å. My doubt is..... In case the FT in R-space does not extend up to the range mentioned above, then how does the fitting program choose the value of εR? Please clarify me this. With best regardsBIndu Dr.Bindu R. Visiting Fellow BG-37 DCMP&MS Tata Institute of Fundamental Research Homi Bhabha Road Colaba Mumbai-400 005 India Contact Number Lab- 022-2278 2256, 022-2278 2671 Mobile-919892536830 Add more friends to your messenger and enjoy! Go to http://messenger.yahoo.com/invite/

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FEFF calculations for Zeolite
by Feng Wang 23 Jan '09

23 Jan '09

Hi all, My colleague is trying to load Pt into the cages of the zeolite_LTA. It seems the crystallinity was destroyed with small Pt loading (<3%weight)according to the X-ray and e-beam diffraction. I suppose this is not sth new, but it looks intereting to understand the local structural structure with Pt loading, maybe by x-ray absorption or energy loss near-edge structure. Do you know how I should get the FEFF input file for this complex? Also please let me know if you have any relevant reports or your own results for exchange, I will appreciate that, thank you. Sincerely, Feng ==================================== National Institute for Nanotechnology 11421 Saskatachewan Drive Edmonton, Canada T6G 2M9

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Cumulant expansion fittings
by umesh palikundwar 22 Jan '09

22 Jan '09

Dear all, Cumulant expansion fittings are generally used, if there are more than one close shells of similar nearest neighbors (if I have understood it correctly). Third and fourth cumulants are used in the fittings to account for non-Gaussian distribution of the neighbors. I would like to known, can one use only fourth cumulant (i.e. without using the third cumulant) in the fittings? I will be highly grateful to get the answer to my query. Umesh _________________________________________________________________ What can you do with the new Windows Live? Find out http://www.microsoft.com/windows/windowslive/default.aspx

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SCF cards in EXAFS and SO2 of CO, Mn and Cu
by JeongEunSuk 18 Jan '09

18 Jan '09

Hello everyone I am using FEFF8.0 for the analysis of EXAFS. In FEFF, SCF card is for the calculation of self-consistent potential. I usually omitted SCF card for EXAFS. Is it right? Because the potential affects phase shift, I think that SCF card is also used in the analysis of EXAFS. which is correct, using SCF card or not in EXAFS? and I have another requirement. Could I know SO2 of Co, Mn and Cu? If anyone know those, would you show me? _________________________________________________________________ 메신저에서 클럽 이동도 한번에, 클럽을 운영하기 위한 것도 모두 제공! http://groups.live.com/

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book chapter
by Hashem Stietiya 16 Jan '09

16 Jan '09

Dr. Kelly, I would be thrilled if you could send me a copy. Thank you, Hashem Stietiya Louisiana State University -----Original Message----- From: ifeffit-bounces(a)millenia.cars.aps.anl.gov [mailto:ifeffit-bounces@millenia.cars.aps.anl.gov] On Behalf Of ifeffit-request(a)millenia.cars.aps.anl.gov Sent: Thursday, January 15, 2009 12:00 PM To: ifeffit(a)millenia.cars.aps.anl.gov Subject: Ifeffit Digest, Vol 71, Issue 16 Send Ifeffit mailing list submissions to ifeffit(a)millenia.cars.aps.anl.gov To subscribe or unsubscribe via the World Wide Web, visit http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit or, via email, send a message with subject or body 'help' to ifeffit-request(a)millenia.cars.aps.anl.gov You can reach the person managing the list at ifeffit-owner(a)millenia.cars.aps.anl.gov When replying, please edit your Subject line so it is more specific than "Re: Contents of Ifeffit digest..." Today's Topics: 1. Re: distinguishing between actual shells and artifacts (Kelly, Shelly) ---------------------------------------------------------------------- Message: 1 Date: Wed, 14 Jan 2009 13:58:21 -0700 From: "Kelly, Shelly" <Shelly.Kelly(a)uop.com> Subject: Re: [Ifeffit] distinguishing between actual shells and artifacts To: "XAFS Analysis using Ifeffit" <ifeffit(a)millenia.cars.aps.anl.gov> Message-ID: <5A8CCCCD35FC0946BE602D2F43C0218A7DF9FF(a)AZ18EV808.global.ds.honeywell.com> Content-Type: text/plain; charset="iso-8859-1" Hi Hashem, I show one method for doing this in my book chapter Figure 14-23 on page 431. (I feel a bit like a broken record). I will send you a copy if you want. Shelly > -----Original Message----- > From: ifeffit-bounces(a)millenia.cars.aps.anl.gov [mailto:ifeffit- > bounces(a)millenia.cars.aps.anl.gov] On Behalf Of Voegelin Andreas > Sent: Wednesday, January 14, 2009 9:57 AM > To: XAFS Analysis using Ifeffit > Subject: Re: [Ifeffit] distinguishing between actual shells and artifacts > > Hi Hashem > > You can copy-paste the respective EXAFS data in Athena and compare the > backtransforms over the first shell, the first+second shell, the second > shell. > > By comparison of the backtransforms with each other and with the measured > EXAFS, you can see where the second-shell contribution has its origin in > k-space (note that the backtransform is not corrected for the window > function). > > For instance, if the second-shell signal adds to the spectrum in the low-k > range (where noise should not be a problem), it is likely real and might > result, e.g., from multiple scattering among first-shell O atoms. If the > second-shell signal in the backtransform mainly contributes in the high-k > range (where noise or glitches may be a problem), you may be able to see > whether it falls together with obvious artefacts (such as glitches), or > whether the backtransform matches spectral features that you consider to > be real. > > Andreas > > ----------------------------------------------- > Andreas Voegelin, PhD > Soil Chemistry Group > Inst. of Biogeochemistry and Pollutant Dynamics > Dept. of Environmental Sciences > ETH Zurich > Universit?tstrasse 16, CHN F24 > CH-8092 Z?rich, Switzerland > Phone: +41 44 633 61 47 > Fax: +41 44 633 11 18 > E-Mail: voegelin(a)env.ethz.ch > www: http://www.ibp.ethz.ch/people/andreavo > > > > > -----Original Message----- > > From: ifeffit-bounces(a)millenia.cars.aps.anl.gov > > [mailto:ifeffit-bounces@millenia.cars.aps.anl.gov] On Behalf > > Of mstiet2(a)lsu.edu > > Sent: Mittwoch, 14. Januar 2009 14:12 > > To: ifeffit(a)millenia.cars.aps.anl.gov > > Subject: [Ifeffit] distinguishing between actual shells and artifacts > > > > Dear all, > > > > I am currently fitting first and second shells with Zn-O and > > Zn-Zn paths,respectively. I get second shell features that > > could be fit quite well, but I am not certain if they are > > actually second shell features or possibly artifacts. For > > some samples I get second shell features that I know should > > not be present. What criteria would you use to distinguish > > between artifacts and actual shells? > > > > Your assistance is appreciated. > > > > Hashem Stietiya > > > > Louisiana State University > > > > > > > > _______________________________________________ > Ifeffit mailing list > Ifeffit(a)millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit ------------------------------ _______________________________________________ Ifeffit mailing list Ifeffit(a)millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit End of Ifeffit Digest, Vol 71, Issue 16 ***************************************

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difference between Zn-Zn/Fe and Zn-Fe paths
by Hashem Stietiya 16 Jan '09

16 Jan '09

Dear All, Is there a difference between fitting a second shell with two separate paths (Zn-Zn path and a Zn-Fe path) each with its own parameters and fitting that second shell with a combination of two paths (Zn-Zn/Fe)? When would I choose to do that latter, and how? I hope I made myself clear! Thanks, Hashem Stietiya Louisiana State University

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SCF and FMS radius
by Eugenio Otal 15 Jan '09

15 Jan '09

Hello, I am simulating the XANES spectra of a erbium atom in an interstitial site of ZnO. I needed a SCF radius of 9.75 (316 atoms) and FMS radius of 11.90 (599 atoms) to obtain no change in the simulated spectra (differences of 0.01% or less) Now I am trying to simulate Er(OH)3 and it is using SCF 10.90 (622 atoms) and I still haven found convergence, I will need more even larger radius for FMS. Does the XAS phenomena have this distances? Has this distances physical meaning? Thanks, euG 8<- - - - - - 8<- - - - - - 8<- - - - - - 8<- - - - - - Lic. Eugenio H. Otal E-mail: eotal(a)citefa.gov.ar eugenioh(a)gmail.com 8<- - - - - - 8<- - - - - - 8<- - - - - - 8<- - - - - -

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distinguishing between actual shells and artifacts
by mstiet2＠lsu.edu 14 Jan '09

14 Jan '09

Dear all, I am currently fitting first and second shells with Zn-O and Zn-Zn paths,respectively. I get second shell features that could be fit quite well, but I am not certain if they are actually second shell features or possibly artifacts. For some samples I get second shell features that I know should not be present. What criteria would you use to distinguish between artifacts and actual shells? Your assistance is appreciated. Hashem Stietiya Louisiana State University

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How to keep enot,delr, and ss within acceptable limits
by Hashem Stietiya 14 Jan '09

14 Jan '09

Dear All, I am currently using ARTEMIS to fit Zn-O, Zn-Zn paths to first and second shells, respectively. Many times I would get unacceptable values for enot, ss, and delr. My question is: is there a way to tell ARTEMIS that I want these parameters to be within acceptable limits? For example, you cannot have negative ss, so how can I avoid any fit result that produces negative values for ss? Or high extremely high values for enot and delr? I appreciate your assistance and guidance. Regards, Hashem Stietiya School of plant, Environmental and Soil Sciences Louisiana State University

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Trouble with fitting with Arthemis
by Kleper Oliveira Rocha 14 Jan '09

14 Jan '09

Hi all, Please, help me. When I try to do any fit in Arthemis, setting all parameters unless one, been this one any of the parameters, the fit gives for the answer -1.0000 +/- 0.000000 like example down. What is happening? ============================================================ Independent points = 8.239257812 Number of variables = 1.000000000 Chi-square = 0.120000000E+37 Reduced Chi-square = 0.165762849E+36 R-factor = NaN Measurement uncertainty (k) = 0.000437667 Measurement uncertainty (R) = 0.000724906 Number of data sets = 1.000000000 Guess parameters +/- uncertainties (initial guess): * amp = -1.0000000 +/- 0.0000000 (1.0000)* Set parameters: enot = 0 delr = 0 ss = 0.003 c3 = 0.0001 c4 = 0.00001 -- Kleper de Oliveira Rocha Chemical Engenieer Doctorated Tels. 55 016 3351-8694

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Re: [Ifeffit] SCF and FMS radius
by joshua jason kas 14 Jan '09

14 Jan '09

Hi Eugenio, I would call all of the spectra that you sent converged. It is true that they are not the same to all digits of output, but you really don't need things to be that accurate. Theoretical and experimental errors are much larger, especially in the near edge. When converging w.r.t. the SCF and FMS radius, you really only need to be sure that changes in the spectrum due to finite cluster size are small compared to the differences between theory and experiment. You can probably get by with a much smaller cluster even. Cheers, Josh Kas On Mon, 12 Jan 2009, ifeffit-request(a)millenia.cars.aps.anl.gov wrote: > Send Ifeffit mailing list submissions to > ifeffit(a)millenia.cars.aps.anl.gov > > To subscribe or unsubscribe via the World Wide Web, visit > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > or, via email, send a message with subject or body 'help' to > ifeffit-request(a)millenia.cars.aps.anl.gov > > You can reach the person managing the list at > ifeffit-owner(a)millenia.cars.aps.anl.gov > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Ifeffit digest..." > > > Today's Topics: > > 1. SCF and FMS radius (Bruce Ravel, Feng Wang & Josh Kas) > (Eugenio Otal) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Mon, 12 Jan 2009 23:40:07 -0200 > From: "Eugenio Otal" <eugenioh(a)gmail.com> > Subject: [Ifeffit] SCF and FMS radius (Bruce Ravel, Feng Wang & Josh > Kas) > To: ifeffit(a)millenia.cars.aps.anl.gov > Message-ID: > <da22ad30901121740x764c0babjf20f055285a4d9b2(a)mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > Hi Bruce, Feng and Josh, > I am simulating erbium hydroxide from its crystal structure information, > what does really mean well ordered? > Of course I can?t answer you that, I hope someday would know the answer, and > for the dummies question... I see the changes only close to the edge. > I?ll read the paper deeply , and what I see in the abstract, the SCF and FMS > should converge faster. > I attach 3 packages with 3 results and its .inp files, I hope you can help > me. > Thanks in advance, euG >

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looking for Zn(OH)2 EXAFS spectrum
by Samuel Legros 13 Jan '09

13 Jan '09

Hi everybody, I am loking for the Zn(OH)2 EXAFS spectrum. If someone have it, i would be very grateful if he (or she) would like to send it to me. Thank you in advance -- Samuel LEGROS Doctorant CIRAD basé au CEREGE Directeur : Emmanuel DOELSCH Europole de l'arbois BP 80 13545 Aix-en -provence FRANCE Tel : 04 42 97 17 76 Fax : 04 42 97 15 59

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SCF and FMS radius (Bruce Ravel, Feng Wang & Josh Kas)
by Eugenio Otal 13 Jan '09

13 Jan '09

Hi Bruce, Feng and Josh, I am simulating erbium hydroxide from its crystal structure information, what does really mean well ordered? Of course I can´t answer you that, I hope someday would know the answer, and for the dummies question... I see the changes only close to the edge. I´ll read the paper deeply , and what I see in the abstract, the SCF and FMS should converge faster. I attach 3 packages with 3 results and its .inp files, I hope you can help me. Thanks in advance, euG

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Re: [Ifeffit] Ifeffit Digest, Vol 71, Issue 8
by joshua jason kas 12 Jan '09

12 Jan '09

Hi Eugenio, I am not familiar whith the system, but it seems a bit strange to me. What edge are you running? Can you send some of your calculations and a feff input file? I've seen cases where the FMS is still not converged at 1000 atoms, but the SCF radius usually converges much faster. Cheers, Josh Kas > > Hello, > I am simulating the XANES spectra of a erbium atom in an interstitial site > of ZnO. I needed a SCF radius of 9.75 (316 atoms) and FMS radius of 11.90 > (599 atoms) to obtain no change in the simulated spectra (differences of > 0.01% or less) > Now I am trying to simulate Er(OH)3 and it is using SCF 10.90 (622 atoms) > and I still haven found convergence, I will need more even larger radius for > FMS. > Does the XAS phenomena have this distances? Has this distances physical > meaning? > Thanks, euG > > > > > > > > > 8<- - - - - - 8<- - - - - - 8<- - - - - - 8<- - - - - - > > Lic. Eugenio H. Otal > E-mail: eotal(a)citefa.gov.ar > eugenioh(a)gmail.com > > 8<- - - - - - 8<- - - - - - 8<- - - - - - 8<- - - - - - >

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Re: [Ifeffit] SCF and FMS radius
by Feng Wang 12 Jan '09

12 Jan '09

Bruce and Eugenio, It is generally believed that the cluster size (or called spatial resolution) is mainly limited by MFP, to around 1 nm (in the near-edge region), but further spatial limitation may come from elastic scattering (i.e. through phase cancellation). This is what we tried to understand through FEFF calculations in one paper. I put the abstract here in case you want to check: We have investigated the factors that determine the degree of localization of the information obtainable from electron energy loss or x-ray absorption fine structure. Inelastic scattering of the excited core electron limits the volume of specimen contributing to the backscattered intensity to a diameter in the range of 12 nm, dependent on the excited-electron energy and the composition and crystal structure of the sample. Phase cancellation between the backscattered waves further reduces the effective diameter that determines the observed fine structure to below 1 nm. Since the spatial resolution attainable by transmission electron microscopy can approach 0.2 nm or can even be below 0.1 nm (with aberration correction), we predict that delocalization arising from the excited-electron range may limit the resolution of images based on changes in core-loss fine structure. (J. Appl. Phys. 104, 034906 (2008)). Feng > On Sunday 11 January 2009 12:23:26 pm Eugenio Otal wrote: > > I am simulating the XANES spectra of a erbium atom in an interstitial site > > of ZnO. I needed a SCF radius of 9.75 (316 atoms) and FMS radius of 11.90 > > (599 atoms) to obtain no change in the simulated spectra (differences of > > 0.01% or less) > > Now I am trying to simulate Er(OH)3 and it is using SCF 10.90 (622 atoms) > > and I still haven found convergence, I will need more even larger radius > > for FMS. > > Does the XAS phenomena have this distances? Has this distances physical > > meaning? > > Eugenio, > > The mean free path is quite long just above the Fermi energy. It is > conceivable that, in a well ordered material, the cluster size required for > convergence can be quite large. I believe that a very large cluster -- > something like 13 A -- is needed for pure silicon. Of course, I doubt that > erbium hydroxide is that well-ordered! > > So, are you are seeing physics associated with the mean free path or a problem > in Feff's construction of the potentials? I'm afraid I don't know how to > answer that, but hopefully John or one of his gang will weigh in. Do you see > the changes larger than your threshold over the entire data range or only > very close to the edge? > > Good luck, > B > > -- > > Bruce Ravel ------------------------------------ bravel(a)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/ > _______________________________________________ > Ifeffit mailing list > Ifeffit(a)millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit ==================================== National Institute for Nanotechnology 11421 Saskatachewan Drive Edmonton, Canada T6G 2M9

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How to get the accurate fittting results from the fit in Artemis
by abhijeet gaur 12 Jan '09

12 Jan '09

Hi Actually I trying to learn the fitting procedure in Artemis but I am not getting the actual bond length in the fit results of artemis . So I want to know that that how to get actual parameter from Artemis.And how to exploit the result of Artemis.

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Query regarding error bars
by Bindu R. 09 Jan '09

09 Jan '09

Hi all, Could any tell me in a simple language about the error bars returned by the EXAFS fitting program? what do they exactly represent?How is it determined?How is the number of iterations decided.In addition to R-factor what are the other parameters which determines a good fit.For a R-factor ~0.001, if the value of chi2~10,000 and reduced chi2 ~ 500, can one consider the fit to be good even if one gets a good match to the experimental spectra. Bindu Dr.Bindu R. Visiting Fellow BG-37 DCMP&MS Tata Institute of Fundamental Research Homi Bhabha Road Colaba Mumbai-400 005 India Contact Number Lab- 022-2278 2256, 022-2278 2671 Mobile-919892536830 Add more friends to your messenger and enjoy! Go to http://messenger.yahoo.com/invite/

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Re: [Ifeffit] posting to the ifeffit mailing list
by JeongEunSuk 07 Jan '09

07 Jan '09

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(a)bnl.gov> To: eunsuk1986(a)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(a)millenia.cars.aps.anl.gov> rather than to> ifeffit(a)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(a)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/ _________________________________________________________________ 블로그에 윈도우 라이브 메신저(베타)를 홍보하면 선물을 드립니다! http://windowslive.msn.co.kr/wlm/customer/view.asp?sectionDiv=2&seq=272

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