Re: About the unit of "efield"

From: a-yermakova_at_northwestern.edu
Date: Wed Jul 19 2006 - 13:24:39 CDT

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('binary' encoding is not supported, stored as-is) I had the same confusion. We may differ in our conversion of eV -> kcal/mol.
If you look on this site: (http://www.wavefun.com/support/downloads/spartan5.1/man_sp5_appendixB.html)the conversion factor is 1 kcal/mol = 4.337 (-2) eV.
In that case, 4.337e-2/10^-10 gives 4.337e8 V/m.
I also obtained roughly the same value converting using standard SI units:
4184/(6.022e23*10^-10*1.9e-19) = 4.34e8 V/m.
Where did you find the conversion factor "1 eV = 2.8588 * 10^-3 kcal/mol"?
Thanks,
Anya

==============Original message text===============
On Tue, 18 Jul 2006 12:28:03 am CDT wang wrote:

Dear all ,
I am confused with the unit of "efield " . I read the document and found
the unit of " efield "
is kcal/(mol*A*e) .And how to translated it into the unit "V/m" ?
This is my opinion . And it right or wrong ?
thx ^^
wang

My opinion
________________________________________________________________________
A = 10^-10 meter
1 eV = 2.8588 * 10^-3 kcal/mol
==> kca/(mol*A*e) = 2.8588 * 10^-3 eV / (A*e)=2.8588*10^-3 V / 10^-10
=2.8588 *10^7 V/m

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