Re: [Ifeffit] Hephaestus: Absorption Data Source

[fred.mosselmans]

Hi

Apologies for turning this into a social network, but Robert scanning Krause 
and Oliver, reminded me of when several decades ago, as a PhD student I typed 
all the K and L shell values from that paper into a table for Norman Binsted to 
use in his latest version of Excurve , probably Excurv88.

Regards
Fred

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Re: [Ifeffit] Hephaestus: Absorption Data Source

[Robert Gordon]

Spreadsheet attached...Adobe did most of the work...

On 11/13/2017 11:13 AM, Matt Newville wrote:




Anyone up for scanning the PDF of Krause and Oliver and cleaning up 
the data into machine readable values like a spreadsheet?  If so, I'd 
be happy to add them to the database.


--Matt


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linewidths-K-n-O-1979.xlsx
Description: MS-Excel 2007 spreadsheet
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Re: [Ifeffit] Hephaestus: Absorption Data Source

[Matt Newville]

On Mon, Nov 13, 2017 at 10:34 AM, Bruce Ravel  wrote:

> On 11/13/2017 11:15 AM, Daniel Przyrembel wrote:
>
>> Still I can't see any reference to 'Keski-Rahkonen and Krause' in
>>
>
>
> http://bruceravel.github.io/demeter/documents/Athena/hephaes
> tus.html#absorption
>
>
> Here is the relevant bit from Feff:
>
> https://github.com/xraypy/feff85exafs/blob/master/src/COMMON/setgam.f
>
> Note that that bit in Feff is less sophisticated than you might think. My
> memory (Matt or John might remember better) is that Steve Zabinski (main
> author of Feff6) "interpolated" those values from the plots in the K&R
> paper.  This was done with a ruler back in the days before we had software
> tools for such chores.  I am not saying that the values in setgam.f are
> wrong -- just not as precise as you might imagine.
> 



Yes, I can verify that this was done.  And also, the 1979 data from Krause
and Oliver is probably preferred and should probably be used. For the K
edges, the 1979 values are typically a bit lower than the 1974
(Keski-Rahkonen and Krause) data.   Conveniently the 1979 data is
tabulated, not graphed.

I have put the 1974 values into the X-ray database within Larch (
http://xraypy.github.io/xraylarch/xray/index.html and
https://github.com/xraypy/xraylarch/tree/master/plugins/xray) which is also
in scikit-beam database (https://github.com/scikit-beam/XrayDB).  Adding
the Krause and Oliver values (and making those the default) would be
great.

Anyone up for scanning the PDF of Krause and Oliver and cleaning up the
data into machine readable values like a spreadsheet?  If so, I'd be happy
to add them to the database.

--Matt
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Re: [Ifeffit] Hephaestus: Absorption Data Source

[Daniel Przyrembel]

Hi Robert

Thank you for that reference, too!

Should I find a "better", more reliable set of data (I doubt it) I'll
suggest it as update for Ifeffit/Athena/Hephaestus...

Daniel

> Another reference that might help:
>
> https://journals.aps.org/pra/abstract/10.1103/PhysRevA.22.1615
> Core-level lifetimes as determined by x-ray photoelectron spectroscopy
> measurements
> John C. Fuggle and Santos F. Alvarado
> Phys. Rev. A 22, 1615 – Published 1 October 1980
>
> X-ray photoelectron spectroscopy (XPS) has been used to measure lifetime
> broadening of L, M, N, O, and P core levels with binding energies less
> than 1500 eV in approximately 25 elements. The results show that the
> framework provided by previously accepted theoretical estimates of
> lifetime broadening is sometimes misleading. Lifetimes derived from
> theory and experiment often differ by a factor of 2 or more. In the
> transition metals of the first period plots of measured widths of the
> L1(2s),L2(2p12), and L3(2p32) levels as a function of atomic number show
> broad maxima which are not adequately described by theory. The origin of
> this broadening is extensively discussed, as is the overestimation of
> lifetimes by theory in other areas of the periodic table.
>
>
> Also check "Cited by" references for potentially updated information.
>
> -R.
>
> On 11/13/2017 8:34 AM, Bruce Ravel wrote:
>> On 11/13/2017 11:15 AM, Daniel Przyrembel wrote:
>>> Still I can't see any reference to 'Keski-Rahkonen and Krause' in
>>
>>
>> http://bruceravel.github.io/demeter/documents/Athena/hephaestus.html#absorption
>>
>>
>>
>> Here is the relevant bit from Feff:
>>
>> https://github.com/xraypy/feff85exafs/blob/master/src/COMMON/setgam.f
>>
>> Note that that bit in Feff is less sophisticated than you might think.
>> My memory (Matt or John might remember better) is that Steve Zabinski
>> (main author of Feff6) "interpolated" those values from the plots in
>> the K&R paper.  This was done with a ruler back in the days before we
>> had software tools for such chores.  I am not saying that the values
>> in setgam.f are wrong -- just not as precise as you might imagine.
>>
>> B
>>
>>
>>
>
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Re: [Ifeffit] Hephaestus: Absorption Data Source

[Daniel Przyrembel]

Hi Bruce

Thank you very much for your reply: It is a relief to know I have been
looking in the wrong place only and that I am not blind or illiterate.

I already thought that, assuming the data source was Keski-Rahkonen &
Krause, the values were not precise, but accurate. And that is perfectly
fine with me, I just need to know e.g. whether the natural line width of
Au 4f7/2 is 0.22eV or 0.30eV, not whether it's 0.220eV or 0.216eV.

As a side note: Basic things like these seem to be just not intriguing
enough for anyone to look into elaborately nowadays and that is why
whenever one feels the urge to find out, we eventually end up at browsing
publications from roughly the second half of the 20th century and reading
off values from - sometimes coarsely - printed graphs or interpolating
somewhat rough data points (I've had a go myself recently at theoretical
photoisomerization cross sections and asymmetry parameters already...).
And that is why many people tend to use and take for granted the same
tabulated values - sometimes for decades even though they turn out to be
not quite correct in the end...

Anyway, I'm happy to know now where the core-hole linewidth values in
Hephaestus come from (I sincerely dislike using/relying on such things
when they seem to just "fall from the sky").

And if I may suggest this minor change for a future update to the
software: Please amend the documentation in the local installation of
Hephaestus with the paragraph detailing the core-hole lifetimes.

Best regards

Daniel

> On 11/13/2017 11:15 AM, Daniel Przyrembel wrote:
>> Still I can't see any reference to 'Keski-Rahkonen and Krause' in
>
>
> http://bruceravel.github.io/demeter/documents/Athena/hephaestus.html#absorption
>
>
> Here is the relevant bit from Feff:
>
> https://github.com/xraypy/feff85exafs/blob/master/src/COMMON/setgam.f
>
> Note that that bit in Feff is less sophisticated than you might think.
> My memory (Matt or John might remember better) is that Steve Zabinski
> (main author of Feff6) "interpolated" those values from the plots in the
> K&R paper.  This was done with a ruler back in the days before we had
> software tools for such chores.  I am not saying that the values in
> setgam.f are wrong -- just not as precise as you might imagine.
>
> B
>
>
>
> --
>   Bruce Ravel   bra...@bnl.gov
>
>   National Institute of Standards and Technology
>   Synchrotron Science Group at NSLS-II
>   Building 743, Room 114
>   Upton NY, 11973
>
>   Homepage:http://bruceravel.github.io/home/
>   Beamline:https://www.bnl.gov/ps/beamlines/beamline.php?r=6-BM
>   Software:https://github.com/bruceravel
>   Demeter: http://bruceravel.github.io/demeter/
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Re: [Ifeffit] Hephaestus: Absorption Data Source

[Robert Gordon]

Another reference that might help:

https://journals.aps.org/pra/abstract/10.1103/PhysRevA.22.1615
Core-level lifetimes as determined by x-ray photoelectron spectroscopy 
measurements

John C. Fuggle and Santos F. Alvarado
Phys. Rev. A 22, 1615 – Published 1 October 1980

X-ray photoelectron spectroscopy (XPS) has been used to measure lifetime 
broadening of L, M, N, O, and P core levels with binding energies less 
than 1500 eV in approximately 25 elements. The results show that the 
framework provided by previously accepted theoretical estimates of 
lifetime broadening is sometimes misleading. Lifetimes derived from 
theory and experiment often differ by a factor of 2 or more. In the 
transition metals of the first period plots of measured widths of the 
L1(2s),L2(2p12), and L3(2p32) levels as a function of atomic number show 
broad maxima which are not adequately described by theory. The origin of 
this broadening is extensively discussed, as is the overestimation of 
lifetimes by theory in other areas of the periodic table.



Also check "Cited by" references for potentially updated information.

-R.

On 11/13/2017 8:34 AM, Bruce Ravel wrote:

On 11/13/2017 11:15 AM, Daniel Przyrembel wrote:

Still I can't see any reference to 'Keski-Rahkonen and Krause' in



http://bruceravel.github.io/demeter/documents/Athena/hephaestus.html#absorption 




Here is the relevant bit from Feff:

https://github.com/xraypy/feff85exafs/blob/master/src/COMMON/setgam.f

Note that that bit in Feff is less sophisticated than you might think. 
My memory (Matt or John might remember better) is that Steve Zabinski 
(main author of Feff6) "interpolated" those values from the plots in 
the K&R paper.  This was done with a ruler back in the days before we 
had software tools for such chores.  I am not saying that the values 
in setgam.f are wrong -- just not as precise as you might imagine.


B





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Re: [Ifeffit] Hephaestus: Absorption Data Source

[Bruce Ravel]

On 11/13/2017 11:15 AM, Daniel Przyrembel wrote:

Still I can't see any reference to 'Keski-Rahkonen and Krause' in



http://bruceravel.github.io/demeter/documents/Athena/hephaestus.html#absorption


Here is the relevant bit from Feff:

https://github.com/xraypy/feff85exafs/blob/master/src/COMMON/setgam.f

Note that that bit in Feff is less sophisticated than you might think. 
My memory (Matt or John might remember better) is that Steve Zabinski 
(main author of Feff6) "interpolated" those values from the plots in the 
K&R paper.  This was done with a ruler back in the days before we had 
software tools for such chores.  I am not saying that the values in 
setgam.f are wrong -- just not as precise as you might imagine.


B



--
 Bruce Ravel   bra...@bnl.gov

 National Institute of Standards and Technology
 Synchrotron Science Group at NSLS-II
 Building 743, Room 114
 Upton NY, 11973

 Homepage:http://bruceravel.github.io/home/
 Beamline:https://www.bnl.gov/ps/beamlines/beamline.php?r=6-BM
 Software:https://github.com/bruceravel
 Demeter: http://bruceravel.github.io/demeter/
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Re: [Ifeffit] Hephaestus: Absorption Data Source

[Daniel Przyrembel]

Thanks Robert!

That's somehow reassuring.
Still I can't see any reference to 'Keski-Rahkonen and Krause' in
Hephaestus on my install (0.9.25 on Windows):
Help -> Document takes me to an HTML document,
"...installpath...\DemeterPerl\perl\site\lib\Demeter\share\documentation\Athena\hephaestus.html",
that does not mention any reference(s) for lifetimes. Maybe that is an
omission in my version of the program?!

The other reference you mentioned (Krause and Oliver) I have found as
well, but, alas, it only lists K and L levels and, yes, I wondered about
Krause not mentioning his own work, too.

In general it seems to be tedious/difficult to find core-hole lifetimes,
let alone tabulated values for a broad range of elements and their core
levels. That's why I am/was so keen on finding the source(s) used in
Hephaestus. Especially as I would love to know whether it's experimental
or theory values. In the latter case one would necessarily want to know
how they were calculated in the former how they were determined...

I'll keep looking around (& through the works cited by 'Krause and
Oliver')...

Cheers

Daniel


> Hi,
>
> The documentation for Hephaestus lists the same paper as you indicated.
> (Access by going to Help-Document in Heph.)
>
> Another reference with values tabulated is:
> http://aip.scitation.org/doi/10.1063/1.95
>
> Natural widths of atomic K and L levels, Kα X‐ray lines and several KLL
> Auger lines
> Journal of Physical and Chemical Reference Data 8, 329 (1979);
> M. O. Krause and J. H. Oliver
>
> But I have noticed the values differ between that work and those in
> Heph/earlier work.
> Krause and Oliver did not even cite that earlier work.
>
> -R.
>
> On 11/12/2017 1:28 PM, Daniel Przyrembel wrote:
>> Dear All
>>
>> This might be a stupid question, but I have not been able to track this
>> down myself:
>>
>> What is the data source of the "core-hole lifetimes" (i.e. the energy
>> widths "gamma(ch)" in eV) of the "Absorption edges" in the "Absorption"
>> panel of Hephaestus?
>>
>> As far as I could see these lifetimes/widths are not given in the 'Elam
>> database'. Other XAS data tools based on the Elam database (like e.g.
>> 'XrayDB') claim to be using values from 'O. Keski-Rahkonen and M. O.
>> Krause, Atomic Data and Nuclear Data Tables 14, pp139-146 (1974)
>> (http://dx.doi.org/10.1016/S0092-640X(74)80020-3)' for this. Because
>> that
>> reference does not give tabulated values but rough data plots only, it
>> is
>> difficult to compare those with the values in Hephaestus.
>>
>> If someone knows the respective data source used in Hephaestus, the
>> answer/information is deeply appreciated!
>>
>> Best regards
>>
>> Daniel
>>
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