<div dir="ltr">Thank you for your help and clarification. That was very helpful. </div><div class="gmail_extra"><br clear="all"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><font>----------------------------------------------------------------------------------------------------------------------------------------------</font></div>
<div dir="ltr"><font>Joshua D. Davis</font></div><div dir="ltr"><font><a href="mailto:davis.d.josh@gmail.com" target="_blank">davis.d.josh@gmail.com</a><br>Cell: (734)945-6031<br><br>Graduate Assistant</font></div><div dir="ltr">
<div style="font-family:Tahoma"><span style="background-color:transparent;font-family:'Courier New'"><font face="Tahoma">Department of Chemistry</font></span></div><div style="font-family:Tahoma"><span style="background-color:transparent;font-family:'Courier New'"><font face="Tahoma">Michigan State University</font></span></div>
<div style="font-family:Tahoma"><span style="background-color:transparent;font-family:'Courier New'"><p style="margin:0in 0in 0pt"><font><span lang="EN-US" style="font-family:Tahoma">578 S. Shaw Lane</span><u></u><u></u><span lang="EN-US" style="font-family:Tahoma">, room 432<u></u></span></font></p>
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<br><br><div class="gmail_quote">On Mon, Aug 12, 2013 at 10:42 PM, Stefaan Cottenier <span dir="ltr"><<a href="mailto:Stefaan.Cottenier@ugent.be" target="_blank">Stefaan.Cottenier@ugent.be</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div class="im"><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
I am trying to calculate the quadrupole splitting for a compound we have<br>
I am just curious on what EFG I need..<br>
<br>
Would is just be the :EFGxxx value,<br>
</blockquote>
<br></div>
This is the principal (or zz) component of the EFG-tensor, expressed in cartesian form (3x3 matrix) in its principal axis system, with the xx, yy and zz elements ordered such that zz is the one with the largest absolute value. This is the one you need. (However, mind that this does fix only one of the 5 degrees of freedom -- the EFG is fully specified only if also :ETA and the directions of the axes of the principal axis system with respect to the global (crystal) axis system are given.)<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
the V_20 value,<br>
</blockquote>
<br>
This is the principal component of the spherical form of the EFG, in the principal axis system. It is related to :EFGxxx by a factor 2/sqrt(3) -- so, nothing new.<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
the V_zz value,<br>
</blockquote>
<br>
This has the same meaning as :EFGxxx, but only calculated up to the muffin tin radius instead of over the entire volume of the unit cell. In most cases, this cover >90% of the total EFG.<br>
<br>
You can find some EFG-related explanations and examples here: <a href="http://www.wien2k.at/reg_user/faq/efg2.pdf" target="_blank">http://www.wien2k.at/reg_user/<u></u>faq/efg2.pdf</a><br>
<br>
Stefaan<br>
<br>
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