RE: Force Constants
- From: "Shobe, David"
- Subject: RE: Force Constants
- Date: Fri, 17 Jun 2005 13:44:37 -0400
1 eV = 1.60218 x 10^-19 J
thus 1 eV/A = (1.60218 x 10^-19 J)/(10^-10 m) = 1.60218 x 10^-9 N
and 1 N = 6.2415 x 10^8 eV/A
1 dyne = 10^-5 N thus 1 mDyne = 10^-11 N
So the conversion factor is 1 mdyne/A = 6.2415 x 10^-3 eV/A^2.
--David Shobe, Ph.D., M.L.S.
phone (502) 634-7409
fax (502) 634-7724
Don't bother flaming me: I'm behind a firewall.
From: Computational Chemistry List [mailto:chemistry-request~at~ccl.net] On Behalf Of Pradyumna Shaakuntal
Sent: Thursday, June 16, 2005 12:58 PM
Subject: CCL:Force Constants
Could someone on this list please suggest how I could obtain a force-constant
for a diatomic and triatomic molecule in eV/A^2 instead of mDyne/A. I am using
Gaussian at the B3LYP/MP2 level.
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