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<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Dear QE users,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">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.
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">I believe one peak originates from the N-H bond, while the other arises from N-C bond.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">To further investigate, I also calculated XAS spectra for NH3, NH(CH3)2, and N(CH3)3.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><img width="314" height="206" style="width:3.275in;height:2.1416in" id="図_x0020_2" src="cid:image001.png@01DB8F67.47B2DF70"></span><span lang="EN-US" style="font-size:11.0pt"><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">The peak around 420eV, observed in all molecules except NH3, appears to be consistent,
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">suggesting it is related to the N-C bond. However, the peak around 411 eV differs notably from that in NH3, raising question:<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">What could account for this discrepancy ? or am I misunderstanding the results ?<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">I would greatly appreciate any advice or guidance on this matter.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Thank you very much for your time and assistance.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Best Regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Takahisa Ishiyama<o:p></o:p></span></p>
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