arc.calculations_atom_pairstate.PairStateInteractions.getLeRoyRadius#
- PairStateInteractions.getLeRoyRadius()[source]#
Returns Le Roy radius for initial pair-state.
Le Roy radius 1 is defined as \(2(\langle r_1^2 \rangle^{1/2} + \langle r_2^2 \rangle^{1/2})\), where \(r_1\) and \(r_2\) are electron coordinates for the first and the second atom in the initial pair-state. Below this radius, calculations are not valid since electron wavefunctions start to overlap.
- Returns
LeRoy radius measured in \(\mu m\)
- Return type
References
- 1
R.J. Le Roy, Can. J. Phys. 52, 246 (1974) http://www.nrcresearchpress.com/doi/abs/10.1139/p74-035