RETURN

(4d 5 5s 1 ) 7 S       Z=42       Mo 0

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 5s - electron
1 1s 42.765718 1.073663 0.358040 -0.151937 0.059787 0.015414
2 2s 36.211391 -0.467091 0.101639 -0.076614 0.031079 0.008382
3 2s 19.925260 0.203633 -0.959063 0.548005 -0.223704 -0.058597
4 3s 52.454211 0.281301 0.038688 -0.014786 0.006839 0.001539
5 3s 14.653401 -0.056127 -0.075213 -0.224738 0.076618 0.019948
6 3s 8.153120 -0.016129 0.000893 -0.822629 0.499416 0.147472
7 4s 23.323832 -0.027945 -0.161136 0.194678 -0.079728 -0.022342
8 4s 5.117622 0.001760 0.007567 0.028905 -0.673251 -0.244422
9 4s 3.493778 -0.000019 -0.010907 -0.042912 -0.520658 -0.107851
10 5s 13.685947 0.028164 -0.011348 -0.187135 0.073957 0.015723
11 5s 2.358666 -0.000439 0.008050 0.037076 -0.009513 0.311094
12 5s 1.492728 0.000454 -0.006754 -0.009914 0.005262 0.558201
13 5s 0.969289 -0.000359 0.003225 -0.010604 -0.005644 0.282356
NORM 1.000002 1.000000 1.000001 1.000001 0.999999
< R > 0.035249 0.153820 0.426700 1.114971 3.684635
< R2 > 0.001688 0.028080 0.214091 1.407315 15.603895
< 1/R > 43.386041 9.914889 3.437072 1.215400 0.342654
< 1/R**2 > 3873.909576 425.767516 80.034453 12.820802 0.929597
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 51.724402 0.074043 -0.000068 -0.001832
2 2p 20.500038 0.328367 -0.472166 -0.152774
3 3p 41.702343 0.149751 0.031142 0.006257
4 3p 16.905866 0.465637 -0.070631 -0.033781
5 3p 9.959982 -0.312451 0.607582 0.243528
6 3p 7.407286 0.283140 0.516148 0.269276
7 4p 34.983165 0.182380 0.025408 0.000305
8 4p 4.985448 -0.164426 0.002286 -0.520165
9 4p 3.306834 0.133362 0.008146 -0.569037
10 4p 2.164705 -0.054288 -0.008216 -0.089617
NORM 0.999999 1.000000 1.000000
< R > 0.134992 0.426970 1.249447
< R2 > 0.024573 0.212116 1.790177
< 1/R > 9.536346 3.244438 1.063505
< 1/R**2 > 125.135817 23.089869 3.333187
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 22.908037 0.018023 0.004114
2 3d 12.593958 0.408209 0.105945
3 3d 6.034855 0.353917 0.170823
4 3d 3.613302 -0.013679 -0.381017
5 4d 9.791474 0.318513 0.071353
6 4d 2.788782 0.032538 -0.408893
7 4d 1.773569 -0.043181 -0.341540
8 4d 1.134894 0.025939 -0.121136
NORM 1.000001 0.999998
< R > 0.414476 1.906920
< R2 > 0.208725 4.466272
< 1/R > 2.969648 0.703307
< 1/R**2 > 11.202382 0.944168

***** TESTING *****

1.0 - <1s 1s> = -0.1729E-05

1.0 - <2s 2s> = 0.5740E-07

1.0 - <3s 3s> = -0.5340E-06

1.0 - <4s 4s> = -0.7356E-06

1.0 - <2p 2p> = 0.8073E-06

1.0 - <3p 3p> = -0.2507E-06

1.0 - <4p 4p> = 0.3684E-06

1.0 - <3d 3d> = -0.1386E-05

1.0 - <4d 4d> = 0.1822E-05

1.0 - <5s 5s> = 0.6295E-06

<1s 2s> = -0.5209E-02

<1s 3s> = 0.5067E-02

<2s 3s> = 0.1435E-02

<1s 4s> = -0.1589E-02

<2s 4s> = 0.2862E-02

<3s 4s> = -0.7559E-03

<2p 3p> = -0.1539E-02

<2p 4p> = 0.3425E-03

<3p 4p> = -0.6572E-03

<3d 4d> = 0.2551E-02

<1s 5s> = -0.5998E-03

<2s 5s> = -0.2488E-03

<3s 5s> = 0.1596E-02

<4s 5s> = -0.3168E-02

RETURN