RETURN

(4d 10 ) 1 S       Z=46       Pd 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
1 1s 46.855872 1.094754 -0.373357 -0.170041 -0.075030
2 2s 39.762810 -0.588746 -0.078303 -0.060206 -0.029307
3 2s 22.267328 0.230938 0.937712 0.536700 0.248384
4 3s 57.829364 0.352414 -0.048755 -0.021485 -0.009144
5 3s 17.178483 -0.009956 0.106767 0.056872 0.010564
6 3s 10.485929 -0.002137 0.029982 -1.026706 -0.379269
7 3s 7.603599 -0.003345 0.008293 -0.160760 -0.584550
8 4s 26.231371 -0.028092 0.127981 0.156132 0.084753
9 4s 7.117660 0.001665 -0.005800 0.009552 0.681790
10 4s 4.707799 0.001155 -0.005951 -0.038937 0.689128
11 4s 3.199828 0.000157 -0.000999 0.006847 0.119573
NORM 1.000001 1.000002 0.999999 0.999999
< R > 0.032523 0.140100 0.380661 0.950735
< R2 > 0.001487 0.023464 0.167886 1.031535
< 1/R > 47.717779 11.133645 3.995186 1.506716
< 1/R**2 > 4728.778848 552.983751 115.767565 23.013280
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 58.840982 0.047097 -0.010870 -0.000623
2 2p 23.070836 0.551489 -0.386869 -0.198442
3 3p 48.559989 0.067127 0.005270 0.013061
4 3p 18.997278 0.295990 -0.134152 -0.039201
5 3p 10.917391 0.017500 0.711418 0.283307
6 3p 8.401684 -0.027762 0.403681 0.327421
7 4p 39.099912 0.114904 -0.016577 0.008314
8 4p 5.920891 0.055355 0.038964 -0.553716
9 4p 3.914146 -0.068152 0.017891 -0.572676
10 4p 2.525423 0.041141 -0.018099 -0.091878
NORM 1.000000 0.999998 1.000000
< R > 0.122964 0.379730 1.049237
< R2 > 0.020053 0.169449 1.270973
< 1/R > 10.508003 3.731050 1.324695
< 1/R**2 > 152.564243 31.189463 5.635542
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 25.633928 0.016749 0.004895
2 3d 14.307930 0.412328 0.129908
3 3d 7.041312 0.274887 0.259814
4 3d 4.707475 0.026598 -0.446106
5 4d 11.145758 0.361254 0.089259
6 4d 3.399380 0.006199 -0.450148
7 4d 2.053293 0.007742 -0.333812
8 4d 1.228600 0.004723 -0.122890
NORM 1.000001 1.000000
< R > 0.360724 1.545934
< R2 > 0.157116 3.018691
< 1/R > 3.401343 0.907150
< 1/R**2 > 14.624748 1.653079

***** TESTING *****

1.0 - <1s 1s> = -0.5492E-06

1.0 - <2s 2s> = -0.1761E-05

1.0 - <3s 3s> = 0.1247E-05

1.0 - <4s 4s> = 0.1101E-05

1.0 - <2p 2p> = 0.1747E-06

1.0 - <3p 3p> = 0.1882E-05

1.0 - <4p 4p> = -0.2762E-06

1.0 - <3d 3d> = -0.7370E-06

1.0 - <4d 4d> = 0.2618E-06

<1s 2s> = 0.2727E-01

<1s 3s> = -0.6441E-02

<2s 3s> = -0.1726E-02

<1s 4s> = -0.3250E-02

<2s 4s> = -0.7178E-03

<3s 4s> = 0.5328E-03

<2p 3p> = 0.3755E-03

<2p 4p> = -0.5690E-02

<3p 4p> = 0.5954E-02

<3d 4d> = 0.4971E-03

RETURN