Radial Wavefunction

In order to calculate the charge density correctly (programs charges, chrgplt) and to evaluate the pointcharge model (program pointc) the radial wave function has to be entered in the parametrization of Clementi and Roetti:

#------------------------------------------------------------------------------------------------------
# radial wave function parameters R_Np,XIp(r)= r^(Np-1) . exp(-xi r) . (2 XIp)^(Np+0.5) / sqrt(2Np!)  
# values tabulated in clementi & roetti Atomic data and nuclear data tables 14 (1974) 177-478
# Co2+ is isoelectronic to Fe+, looking at page  422 of Clemente & Roetti 
# the 3D radial wave function is expanded as R(r)=sum_p C_p R_Np,XIp(r)
#------------------------------------------------------------------------------------------------------
N1=3 XI1=4.95296 C1=0.36301 
N2=3 XI2=12.2963 C2=0.02707 
N3=3 XI3=7.03565 C3=0.14777
N4=3 XI4=2.74850 C4=0.49771 
N5=3 XI5=1.69027 C5=0.11388

The radial wavefunction may be calculated numerically using the program radwavfunc.



Martin Rotter 2017-01-10