RETURN

(4d 4 5s 1 ) 6 D       Z=45       Rh 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 4s - electron
1 1s 45.828824 1.088628 0.370744 -0.165796 0.073698
2 2s 38.808606 -0.566632 0.088837 -0.072162 0.032459
3 2s 21.790495 0.207116 -0.943998 0.554214 -0.256331
4 3s 56.540536 0.346526 0.046007 -0.017621 0.009907
5 3s 16.296344 -0.025930 -0.105366 -0.181470 0.063037
6 3s 9.050684 -0.010021 -0.020231 -0.903415 0.591185
7 4s 25.442212 0.007921 -0.138160 0.209797 -0.091420
8 4s 5.791109 0.002610 0.004728 0.042026 -0.734222
9 4s 3.933572 -0.000242 0.003260 -0.090115 -0.498505
10 5s 14.986480 0.007764 -0.004232 -0.135127 0.082993
11 5s 2.574021 0.000794 0.000164 0.054185 0.022315
12 5s 1.576893 -0.001010 -0.001016 0.006000 -0.012630
13 5s 1.003466 0.000659 0.001409 -0.006381 -0.009916
NORM 1.000001 1.000001 1.000000 1.000001
< R > 0.033461 0.143275 0.394795 0.967598
< R2 > 0.001597 0.024523 0.186698 1.067316
< 1/R > 46.514876 10.863714 3.847853 1.469836
< 1/R**2 > 4492.775669 524.560219 106.399135 21.400656
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 57.302987 0.062723 -0.009592 0.000820
2 2p 22.418455 0.396420 -0.394358 0.200394
3 3p 46.901544 0.115952 0.007012 -0.012300
4 3p 18.422356 0.400341 -0.125517 0.039599
5 3p 10.681714 -0.176392 0.685884 -0.289827
6 3p 8.153371 0.162446 0.426268 -0.329574
7 4p 38.170663 0.171119 -0.011679 -0.007523
8 4p 5.675005 -0.049692 0.044501 0.569970
9 4p 3.771709 0.005038 0.009237 0.612222
10 4p 2.458642 0.008159 -0.007303 0.010570
NORM 1.000000 1.000001 1.000001
< R > 0.125374 0.392213 1.050467
< R2 > 0.019580 0.180616 1.261841
< 1/R > 10.261111 3.601730 1.317481
< 1/R**2 > 145.344560 29.003668 5.524300
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 24.944779 0.017409 0.005565
2 3d 13.852210 0.415251 0.144431
3 3d 6.787537 0.296471 0.247212
4 3d 4.381140 0.016136 -0.505379
5 4d 10.805224 0.350144 0.105647
6 4d 3.222238 -0.012087 -0.589117
7 4d 2.025190 0.009574 -0.166126
8 4d 1.297413 0.007715 0.027910
NORM 0.999999 1.000001
< R > 0.369521 1.294252
< R2 > 0.164104 1.941786
< 1/R > 3.310660 1.005594
< 1/R**2 > 13.840490 1.864915

***** TESTING *****

1.0 - <1s 1s> = -0.6117E-06

1.0 - <2s 2s> = -0.6550E-06

1.0 - <3s 3s> = -0.5404E-07

1.0 - <4s 4s> = -0.7392E-06

1.0 - <2p 2p> = -0.4185E-06

1.0 - <3p 3p> = -0.1329E-05

1.0 - <4p 4p> = -0.7073E-06

1.0 - <3d 3d> = 0.1085E-05

1.0 - <4d 4d> = -0.8430E-06

<1s 2s> = -0.3315E-01

<1s 3s> = -0.7765E-02

<2s 3s> = 0.1598E-02

<1s 4s> = 0.4060E-02

<2s 4s> = -0.7424E-03

<3s 4s> = -0.6582E-03

<2p 3p> = -0.1169E-02

<2p 4p> = -0.2519E-02

<3p 4p> = -0.3171E-02

<3d 4d> = -0.2993E-02

RETURN