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Atomic units (Read 6372 times)
Gerrit-Jan Linker
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Atomic units
07.02.08 at 14:32:25
 
Atomic units
 
Atomic units is a system of units widely accepted in molecular quantum chemistry.
 
The following constants are set to 1:
 
e =(h/2π) me = 4πεo = 1
 
1 a.u. = 1 hartree = 27.2116 eV = 627.51 kcal/mol = 219471.6225 cm-1  
1 a.u. = 2.54 Debye
1 a.u. = 1 bohr = 0.529177 Angstrom
 
For more conversion factors see:
http://mtzweb.scs.uiuc.edu/resources/conversionfactors.html
http://mccammon.ucsd.edu/~blu/Research-Handbook/physical-constant.html
 
Energy converter:
http://www2.chemistry.msu.edu/faculty/reusch/VirtTxtJml/cnvcalc.htm
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« Last Edit: 07.02.11 at 19:09:16 by Gerrit-Jan Linker »  

Gerrit-Jan Linker
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Gerrit-Jan Linker
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Posts: 75
Re: Atomic units
Reply #1 - 15.05.08 at 10:36:51
 
Other commonly used conversions:
 
1 Kelvin = 0.695028 cm-1
1 kcal/mol = 349.75 cm-1  
 
Source:
http://www.wag.caltech.edu/home/rpm/notes/enconv.html
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« Last Edit: 26.03.09 at 09:37:32 by Gerrit-Jan Linker »  

Gerrit-Jan Linker
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