arc.alkali_atom_functions.AlkaliAtom.radialWavefunction#
- AlkaliAtom.radialWavefunction(l, s, j, stateEnergy, innerLimit, outerLimit, step)[source]#
Radial part of electron wavefunction
Calculates radial function with Numerov (from outside towards the core). Note that wavefunction might not be calculated all the way to the requested innerLimit if the divergence occurs before. In that case third returned argument gives nonzero value, corresponding to the first index in the array for which wavefunction was calculated. For quick example see Rydberg wavefunction calculation snippet.
- Parameters
l (int) – orbital angular momentum
s (float) – spin angular momentum
j (float) – total angular momentum
stateEnergy (float) – state energy, relative to ionization threshold, should be given in atomic units (Hatree)
innerLimit (float) – inner limit at which wavefunction is requested
outerLimit (float) – outer limit at which wavefunction is requested
step (flaot) – radial step for integration mesh (a.u.)
- Returns
\(r\)
\(R(r)\cdot r\)
- Return type
Note
Radial wavefunction is not scaled to unity! This normalization condition means that we are using spherical harmonics which are normalized such that \(\int \mathrm{d}\theta~\mathrm{d}\psi~Y(l,m_l)^* \times Y(l',m_{l'}) = \delta (l,l') ~\delta (m_l, m_{l'})\).
Note
Alternative calculation methods can be added here (potenatial package expansion).