[Wien] A simple question

[Juan Manuel Perez Mato]

Beware 1 bohr = 0.529177 Angstroms  (not 0.5292..)

On Sun, 2 Jan 2005, Stefaan Cottenier wrote:

>
>
> > I have a simple question about the unit of Kmax. When we choose
> > Rmt*Kmax=7.0, and the smallest Rmt=2.0 bohr
> > so Kmax=7/2=3.5,but What unit Kmax has? and the corresponding cutoff
> > energy?
>
> There are probably easier ways if you are used to think in atomic
> units, but I'd do this: Your Kmax of 3.5 quoted above is of course in
> inverse bohr, or in 1/0.529277 inverse Angstroms. Convert this to
> inverse meters, fill out in the equation hbar^2*Kmax^2/2m (using all
> SI units), and you get the cutoff energy in Joule. Then convert back
> to either eV or Ry, as you like.
>
> Stefaan
>
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