From owner-chemistry@ccl.net Thu May 12 13:42:00 2016 From: "Alcides Simao alsimao:+:gmail.com" To: CCL Subject: CCL: a really silly question Message-Id: <-52195-160512122036-22327-n/XrxpcDMUv96OIXyET2mg%%server.ccl.net> X-Original-From: Alcides Simao Content-Type: multipart/alternative; boundary=001a1144332675c0ea0532a789af Date: Thu, 12 May 2016 16:20:20 +0000 MIME-Version: 1.0 Sent to CCL by: Alcides Simao [alsimao^gmail.com] --001a1144332675c0ea0532a789af Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable You forgot to multiply all that by Na.K, Na being the Avogadro constant and K being 9.10^9 (Newton.meter ^2)/(Coulomb^2). More on : http://ww2.chemistry.gatech.edu/~lw26/structure/molecular_interactions/mol_= int.html#A Best, Alcides Richard Leo Wood rwoodphd##msn.com escreveu no dia quinta, 12/05/2016 =C3=A0s 16:28: > > 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 =3D (-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 > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > -- Alcides Pinto Sim=C3=A3o, AMRSC, PhD. Student University of Coimbra Office: +351 239 852 080 / Fax: +351 239 827 703 Departamento de Qu=C3=ADmica da Universidade de Coimbra, 3004-535 COIMBRA, PORTUGAL Website: http://www.qui.uc.pt/ This e-mail message may contain confidential or legally privileged information and is intended only for the use of the intended recipient(s). Any unauthorized disclosure, dissemination, distribution, copying or the taking of any action in reliance on the information herein is prohibited. E-mails are not secure and cannot be guaranteed to be error free as they can be intercepted, amended, or contain viruses. Anyone who communicates with us by e-mail is deemed to have accepted these risks. University of Coimbra is not responsible for errors or omissions in this message and denies any responsibility for any damage arising from the use of e-mail. Any opinion and other statement contained in this message and any attachment are solely those of the author and do not necessarily represent those of the company. [image: Follow me on ResearchGate] --001a1144332675c0ea0532a789af Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
You forgot to multiply all that by Na.K, Na being the Avog= adro constant and K being 9.10^9 (Newton.meter ^2)/(Coulomb^2).

More= on : http://ww2.chemistry.gatech.edu/~lw26/structur= e/molecular_interactions/mol_int.html#A

Best,

Alcides=C2=A0

Richard = Leo Wood rwoodphd##msn.com <owner-chemistry~~ccl.net> escreveu no d= ia quinta, 12/05/2016 =C3=A0s 16:28:
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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--
Alcides P= into Sim=C3=A3o, AMRSC, PhD. Student

University of Coimbra=C2=A0Office:=C2=A0+351 239 852 08= 0=C2=A0/ Fax:=C2=A0+351 239 827 703=C2=A0=
Departamento de Qu=C3=ADmica da Universidade de Coimbra, 3004-535= COIMBRA, PORTUGAL
Website:=C2=A0http:/= /www.qui.uc.pt/

This e-mail message may contain confidential or legally privileg= ed information and is intended only for the use of the intended recipient(s= ). Any unauthorized disclosure, dissemination, distribution, copying or the= taking of any action in reliance on the information herein is prohibited. = E-mails are not secure and cannot be guaranteed to be error free as they ca= n be intercepted, amended, or contain viruses. Anyone who communicates with= us by e-mail is deemed to have accepted these risks. University of Coimbra= is not responsible for errors or omissions in this message and denies any = responsibility for any damage arising from the use of e-mail. Any opinion a= nd other statement contained in this message and any attachment are solely = those of the author and do not necessarily represent those of the company.<= /span>

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