[QE-users] assignments of N-K edge XAS peaks in NH2CH3

[Ishiyama,Takahisa_石山 貴久]

Dear QE users,

I am currently performing XAS calculation of N-K edge on NH2CH3 and I obtained two peaks following J. Phys.: Cond. Matter.,21 (2009) 104204-1-6.
I believe one peak originates from the N-H bond, while the other arises from N-C bond.
To further investigate, I also calculated XAS spectra for NH3, NH(CH3)2, and N(CH3)3.
[cid:image001.png at 01DB8F67.47B2DF70]
The peak around 420eV, observed in all molecules except NH3, appears to be consistent,
suggesting it is related to the N-C bond. However, the peak around 411 eV differs notably from that in NH3, raising question:
What could account for this discrepancy ? or am I misunderstanding the results ?

I would greatly appreciate any advice or guidance on this matter.

Thank you very much for your time and assistance.

Best Regards,
Takahisa Ishiyama
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