RETURN

(4d 5 5s 1 ) 7 S       Z=45       Rh 3+

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 4s - electron
1 1s 45.827539 1.088554 0.370963 -0.165842 0.073153
2 2s 38.807482 -0.564975 0.088014 -0.071637 0.032051
3 2s 21.790619 0.213433 -0.943533 0.553444 -0.254276
4 3s 56.547091 0.342589 0.046517 -0.017708 0.009969
5 3s 16.296440 -0.020063 -0.105378 -0.181585 0.061860
6 3s 9.050769 -0.008414 -0.020171 -0.908860 0.585175
7 4s 25.442280 -0.004767 -0.138576 0.211101 -0.090116
8 4s 5.791224 0.002194 0.004620 0.046016 -0.721375
9 4s 3.933591 0.000043 0.003306 -0.093007 -0.504787
10 5s 14.986625 0.005442 -0.004230 -0.131464 0.083064
11 5s 2.574098 0.000603 0.000264 0.052085 0.009086
12 5s 1.576962 -0.000757 -0.001095 0.009555 -0.004380
13 5s 1.003445 0.000455 0.001292 -0.004606 -0.007945
NORM 0.999999 1.000001 1.000000 0.999999
< R > 0.033399 0.143273 0.395196 0.974203
< R2 > 0.001581 0.024515 0.187970 1.080713
< 1/R > 46.531632 10.864043 3.847128 1.458611
< 1/R**2 > 4493.913213 524.643730 106.405517 21.086846
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 57.289671 0.062038 -0.009603 0.001843
2 2p 22.418055 0.403532 -0.394280 0.187800
3 3p 46.926029 0.113801 0.006997 -0.009371
4 3p 18.420356 0.392373 -0.125321 0.043154
5 3p 10.679356 -0.155268 0.684847 -0.288555
6 3p 8.155236 0.138624 0.427649 -0.323231
7 4p 38.140726 0.169626 -0.011745 -0.002926
8 4p 5.675444 -0.037255 0.043357 0.556202
9 4p 3.771150 0.006180 0.009831 0.606690
10 4p 2.459931 0.000610 -0.007168 0.033142
NORM 0.999997 1.000002 1.000001
< R > 0.125278 0.392196 1.063729
< R2 > 0.019369 0.180595 1.297222
< 1/R > 10.261414 3.601735 1.301320
< 1/R**2 > 145.342376 29.003007 5.398617
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 24.941162 0.017241 0.005436
2 3d 13.866645 0.414804 0.137443
3 3d 6.788390 0.290663 0.246165
4 3d 4.380992 0.018610 -0.492772
5 4d 10.798311 0.354586 0.098922
6 4d 3.222131 -0.009012 -0.537157
7 4d 2.025184 0.003536 -0.243211
8 4d 1.297400 0.004548 0.021801
NORM 1.000000 1.000000
< R > 0.369311 1.354850
< R2 > 0.162931 2.148597
< 1/R > 3.310130 0.966024
< 1/R**2 > 13.835512 1.733722

***** TESTING *****

1.0 - <1s 1s> = 0.7612E-06

1.0 - <2s 2s> = -0.5171E-06

1.0 - <3s 3s> = 0.2975E-06

1.0 - <4s 4s> = 0.1123E-05

1.0 - <2p 2p> = 0.2781E-05

1.0 - <3p 3p> = -0.1615E-05

1.0 - <4p 4p> = -0.1051E-05

1.0 - <3d 3d> = 0.3513E-06

1.0 - <4d 4d> = -0.3234E-06

<1s 2s> = -0.3075E-01

<1s 3s> = -0.7071E-02

<2s 3s> = 0.1585E-02

<1s 4s> = 0.3685E-02

<2s 4s> = -0.7325E-03

<3s 4s> = -0.1264E-03

<2p 3p> = -0.5701E-03

<2p 4p> = -0.1088E-02

<3p 4p> = -0.3320E-02

<3d 4d> = -0.6452E-03

RETURN