Function adas.cxhyde

def cxhyde(iz0, zeff, n, l)

Calculates lowest order non-relativistic, relativistic and quantumelectrodynamic energies for hydrogenic ions.

Parameters

iz0 : int
nuclear charge
zeff : float
effective nuclear charge
n : int
principal quantumn number
l : int
orbital quantumn number

Returns

energy : float
binding energy for centre of nl term (Rydberg)

Notes

Fine structure for l>0 must be added externally. QED effects for l>0 are omitted.

The formulae are from G W Erickson, J. Phys. Chem. Ref. Data, 6, p831 (1977) DOI: 10.1063/1.555557

A pure python version of cxhyde.for.

Version History

  • Martin O'Mullane, 18-11-2021
    • First version

Example

The binding energy of Hydrogen 3d orbital,

>>> import adas as adas
>>> adas.cxhyde(1, 1.0, 3, 2)
0.11111140694666666