[Wien] Basic Question on ELNES.

[Fecher, Gerhard]

n=3 l=2 is not the M_2,3 absorption edge,
please check a textbook on the notation of the X-ray absorption edges

(3d states of Fe are in the valence band anyway !)

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Pranjal Nandi [pnandi at ub.edu]
Gesendet: Montag, 18. März 2024 20:53
An: 曹迎迎 via Wien
Betreff: [Wien] Basic Question on ELNES.

Dear All,

I am a little confused on a basic knowledge.

In the ELNES programme where we design the innes file, there is an option to specify either K, L23 edge or put the values of n&l

When I choose L23, the values of n and l are automatically set to n=2 and l=1 .


  1.  Does it mean that when it calculates, it calculates for only the p electrons in the L shell? Or it takes the contribution of both, s & p? (I think it will be only p as the s orbitals do not participate in any interaction)



  1.  I am asking because if I want to calculate the M23 edge (for Iron as an example), is n=3 and l=2 the right parameter? That way it will calculate d orbital electrons only. But is it ok to ignore the contribution of p orbital? Maybe yes, because only the d electrons participate….but I am a little confused here.

It would be helpful if someone could kindly clarify this doubt for me.

Thank you.

Regards,
Pranjal


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