From owner-chemistry@ccl.net Fri May 13 05:11:01 2016 From: "Igors Mihailovs igors.mihailovs0 .. gmail.com" To: CCL Subject: CCL: a really silly question Message-Id: <-52197-160513050900-26745-uyv6FEAPMCouETWAbvrL2Q**server.ccl.net> X-Original-From: Igors Mihailovs Content-Type: multipart/alternative; boundary=94eb2c07c0b82b408c0532b59fe9 Date: Fri, 13 May 2016 12:08:25 +0300 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igors.mihailovs0:-:gmail.com] --94eb2c07c0b82b408c0532b59fe9 Content-Type: text/plain; charset=UTF-8 Dear Mr Wood, In addition to what was said by Mr Shobe, you have 3.15e-8 in your expression, while it should read 3.15e-10 (angstroem is 10^-10 m); also, charges should be multiplied not only with 10^-19, but with 1.60218e-19. With best wishes, Igors Mihailovs (engineer / PhD student) Institute of Solid State Physics University of Latvia 2016-05-12 20:56 GMT+03:00 David Shobe avidshobe_-_yahoo.com < owner-chemistry() ccl.net>: > The formula is E = (1 / 4 pi E0) (q1 q2 / r12). Thus your conversion > factor is 1 / (4 pi E0) where E0 = 8.854 187 817... x 10-12 J^-1 C^2 m-1. > Sorry for the lack of typography. > > On Thursday, May 12, 2016 10:33 AM, Richard Leo Wood rwoodphd##msn.com > wrote: > > > > Sent to CCL by: "Richard Leo Wood" [rwoodphd ~~ msn.com] > I am trying to compute the electrostatic interaction for a pair of atoms > > from an energy minimized structure. > > I have the charges on the two atoms as -0.47 and -0.55. They are 3.15 > Angstroms apart. So, E = (-0.55*-0.45)e-38 C^2/3.15e-8 m. > > I get 8.21e-32 C^2/m. My question is how do I convert this to Joules? > > Richard> ------_Part_1049358_995418990.1463075782335 > Content-Type: text/html; charsetUTF-8 > Content-Transfer-Encoding: quoted-printable > >
dir="ltr">The formula is E = (1 / 4 pi E0) (q1 q2 / r12).   Thus your > conversion factor is 1 / (4 pi E0) where E0 =  id="yui_3_16_0_ym19_1_1463074875924_34936">8.854 187 817... x 10 id="yui_3_16_0_ym19_1_1463074875924_34937">-12  J^-1 C^2 > m-1.
dir="ltr">
dir="ltr">Sorry for the lack of typography. 
class="qtdSeparateBR">

style="display: block;">
style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida > Grande, sans-serif; font-size: 16px;">
face="Arial"> On Thursday, May 12, 2016 10:33 AM, Richard Leo Wood > rwoodphd##msn.com <owner-chemistry+/-ccl.net> > wrote:



Sent to > CCL by: "Richard Leo Wood" [rwoodphd ~~ msn.com]
I am trying to > compute the electrostatic interaction for a pair of atoms
> from an > energy minimized structure.

I have the charges on the two atoms as > -0.47 and -0.55.  They are 3.15
Angstroms apart.  So, E = > (-0.55*-0.45)e-38 C^2/3.15e-8 m.

I get 8.21e-32 C^2/m.  My > question is how do I convert this to > Joules?

Richard



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Dear Mr Wood,

In addition to what was s= aid by Mr Shobe, you have 3.15e-8 in your expression, while it should read = 3.15e-10 (angstroem is 10^-10 m); also, charges should be multiplied not on= ly with 10^-19, but with 1.60218e-19.

With best wishes,
Igo= rs Mihailovs (engineer / PhD student)
Institute of Solid Stat= e Physics
University of Latvia

=

2016-05-12 20:56 GMT+03:00 David Shobe avidshobe_-_yahoo.com <owner= -chemistry() ccl.net>:
The fo= rmula is E =3D (1 / 4 pi E0) (q1 q2 / r12). =C2=A0 Thus your conversion fac= tor is 1 / (4 pi E0) where E0 =3D=C2=A08.854=C2=A0187=C2=A0817...=C2=A0x=C2= =A010-12=C2=A0 J^-1 C^2 m-1.
Sorry for the lack of typography.=C2=A0

=C2=A0 =C2=A0 On Thursday, May 12, 2016 10:33 AM, Richard Leo Wood rwoodphd= ##msn.com <owner-chemistry+/-ccl.net> wrote:



Sent to CCL by: "Richard Leo Wood" [rwoodphd ~~ msn.com]
I am trying to compute the electrostatic interaction for a pair of atoms > from an energy minimized structure.

I have the charges on the two atoms as -0.47 and -0.55.=C2=A0 They are 3.15=
Angstroms apart.=C2=A0 So, E =3D (-0.55*-0.45)e-38 C^2/3.15e-8 m.

I get 8.21e-32 C^2/m.=C2=A0 My question is how do I convert this to Joules?=

Richard



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=C2=A0 =C2=A0 =C2=A0Job: http://www.ccl.net/jobs =C2=A0 =C2=A0 =C2=A0----= --_Part_1049358_995418990.1463075782335
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<html><head></head><body><div style=3D"colo= r:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, H= elvetica, Arial, Lucida Grande, sans-serif;font-size:13px"><div = id=3D"yui_3_16_0_ym19_1_1463074875924_34604" dir=3D"ltr"= ;>The formula is E =3D (1 / 4 pi E0) (q1 q2 / r12). &nbsp; Thus your= conversion factor is 1 / (4 pi E0) where E0 =3D&nbsp;<b style=3D&qu= ot;color: rgb(255, 0, 0); font-family: monospace; font-size: large; white-s= pace: nowrap; background-color: rgb(204, 226, 243);" id=3D"yui_3_= 16_0_ym19_1_1463074875924_34936">8.854&nbsp;187&nbsp;817...= &nbsp;x&nbsp;10<sup id=3D"yui_3_16_0_ym19_1_1463074875924_3= 4937">-12</sup></b>&nbsp; J^-1 C^2 m-1.</div>= <div id=3D"yui_3_16_0_ym19_1_1463074875924_34604" dir=3D"= ltr"><br></div><div id=3D"yui_3_16_0_ym19_1_146= 3074875924_34604" dir=3D"ltr">Sorry for the lack of typog= raphy.&nbsp;</div> <div class=3D"qtdSeparateBR">&= lt;br><br></div><div class=3D"yahoo_quoted" sty= le=3D"display: block;"> <div style=3D"font-family: Hel= veticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; fo= nt-size: 13px;"> <div style=3D"font-family: HelveticaNeue, = Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16p= x;"> <div dir=3D"ltr"><font size=3D"2"= face=3D"Arial"> On Thursday, May 12, 2016 10:33 AM, Richard L= eo Wood rwoodphd##msn.com &lt;owner-chemistry+/-ccl.net&gt; wrote:<br></= font></div>=C2=A0 <br><br> <div class=3D"y_msg= _container"><br>Sent to CCL by: "Richard Leo Wood" = [rwoodphd ~~ msn.com]<br>I am trying to compute the electrostatic interactio= n for a pair of atoms <br>&gt; from an energy minimized structure= .<br><br>I have the charges on the two atoms as -0.47 and -0.55= .&nbsp; They are 3.15 <br>Angstroms apart.&nbsp; So, E =3D (-= 0.55*-0.45)e-38 C^2/3.15e-8 m.<br><br>I get 8.21e-32 C^2/m.&= ;nbsp; My question is how do I convert this to Joules?<br><br>R= ichard<br><br><br><br>-=3D This is automatically ad= ded to each message by the mailing script =3D-<br>To recover the emai= l address of the author of the message, please change<br>the strange = characters on the top line to the +/- sign. You can also<br>look up t= he X-Original-From: line in the mail header.<br><br>E-mail to s= ubscribers: <a ymailto=3D"mailto:CH= EMISTRY+/-ccl.net" href=3D"mailto:CH= EMISTRY+/-ccl.net">CHEMISTRY+/-ccl.net</a> or use:<br>&nbsp; = &nbsp; &nbsp; <a href=3D"http://www.c= cl.net/cgi-bin/ccl/send_ccl_message" target=3D"_blank"&g= t;http://www.ccl.net/cgi-bin/ccl/send_ccl_message= </a><br><br>E-mail to administrators: <a ymailto=3D&qu= ot;mailto:CHEMISTRY-REQUEST+/-<= a href=3D"http://ccl.net" rel=3D"noreferrer" target=3D"_blank">ccl.net&= quot; href=3D"mailto:CHEMISTRY= -REQUEST+/-ccl.net">CHEMISTRY-REQUEST+/-ccl.net</a> or use<br>&am= p;nbsp; &nbsp; &nbsp; <a href=3D"http= ://www.ccl.net/cgi-bin/ccl/send_ccl_message" target=3D"_blank= ">http://www.ccl.net/cgi-bin/ccl/send_ccl_m= essage</a><br><br<br>&nbsp; &nbsp; &nb= sp; <a href=3D"http://www.ccl.net/chemistry/sub_= unsub.shtml" target=3D"_blank">htt= p://www.ccl.net/chemistry/sub_unsub.shtml</a><br><br>= Before posting, check wait time at: <a href=3D"http://www.ccl.net/&qu= ot; target=3D"_blank">http://www.ccl.net</a><br><b= r>Job: <a href=3D"http://www.ccl.net/jobs" target=3D"= ;_blank">http://www.ccl.net/jobs </a><br>Conferences:= <a href=3D"http://server.ccl.net/= chemistry/announcements/conferences/" target=3D"_blank"&= gt;http://server.ccl.net/chemistry/announc= ements/conferences/</a><br><br>Search Messages: <a= href=3D"http://www.ccl.net/chemistry/searchc= cl/index.shtml" target=3D"_blank">http://www.ccl.net/chemistry/searchccl/index.shtml</a><b= r><br<br>&nbsp; &nbsp; &nbsp; <a href=3D"http://www.ccl.net/spammers.txt" target=3D"_blank"&g= t;http://www.ccl.net/spammers.txt</a><br><br>RT= FI: <a href=3D"http://www.ccl.net/chemist= ry/aboutccl/instructions/" target=3D"_blank">http://www.ccl.net/chemistry/aboutccl/instructions/&= lt;/a><br><br><br><br><br></div>=C2= =A0 </div> </div>=C2=A0 </div></div></body>&l= t;/html>

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