RETURN

(3d 1 4s 2 ) 2 D       Z=25       Mn 4+

F( r ) = Σ j   C j   S nl ( α j ,r) Y l,m ( r )

Table 3.

RELATIVISTIC WAVE FUNCTIONS:

Su Z., Coppens P.// Acta Cryst. A53, 749-762 (1997);

Macchi P., Coppens P., // Acta Cryst.A57, 656-662 (2001)

harker.chem.buffalo.edu/group/wavtable.html

j S nl j (α j ,r) C j
nl j α j 1s - electron 2s - electron 3s - electron
1 1s 25.695068 0.966007 -0.326611 0.140771
2 2s 21.845139 -0.105094 -0.142644 0.076204
3 2s 10.751106 0.105219 0.961748 -0.498700
4 3s 31.652796 0.099469 -0.017178 0.007101
5 3s 7.954586 -0.013208 0.095906 -0.115983
6 3s 5.481382 -0.045304 0.015195 0.668457
7 3s 3.681869 0.036741 0.043731 0.562847
8 4s 12.628446 0.002189 0.087699 -0.109447
9 4s 2.170794 -0.004098 -0.000223 -0.032696
10 4s 1.389155 -0.000556 -0.003328 0.019612
11 4s 0.921613 -0.005524 -0.001657 0.014760
NORM 1.000001 1.000000 1.000000
< R > 0.063259 0.286072 0.824758
< R2 > 0.006691 0.100216 0.798503
< 1/R > 24.494954 5.568758 1.871868
< 1/R**2 > 1229.292524 140.583678 26.572477
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 39.780544 0.003614 0.001298
2 2p 15.463897 0.327314 0.089190
3 2p 8.273195 0.444063 0.544426
4 2p 3.913982 0.018070 -0.864910
5 3p 12.673270 0.258152 0.030448
6 3p 3.224533 0.034300 -0.409277
7 3p 2.106667 -0.009280 0.014448
NORM 0.999999 1.000000
< R > 0.252964 0.866583
< R2 > 0.080331 0.882485
< 1/R > 5.135010 1.634924
< 1/R**2 > 36.550387 6.175711
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 12.108112 0.021220
2 3d 6.237670 0.249835
3 3d 3.725443 0.516412
4 3d 2.367289 0.338112
5 3d 1.441123 -0.030875
NORM 1.000000
< R > 0.952035
< R2 > 1.102104
< 1/R > 1.317981
< 1/R**2 > 2.265280

***** TESTING *****

1.0 - <1s 1s> = -0.5359E-06

1.0 - <2s 2s> = 0.1411E-06

1.0 - <3s 3s> = -0.4505E-06

1.0 - <2p 2p> = 0.8745E-06

1.0 - <3p 3p> = -0.3551E-06

1.0 - <3d 3d> = 0.4136E-06

<1s 2s> = 0.2552E-02

<1s 3s> = 0.2301E-02

<2s 3s> = 0.1443E-02

<2p 3p> = -0.4411E-03

RETURN