RETURN

(4d 7 5s 1 ) 5 F       Z=44       Ru 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 44.820491 1.085569 0.359895 -0.156293 0.063687 -0.015453
2 2s 37.945397 -0.529022 0.101635 -0.073610 0.030666 -0.007635
3 2s 21.103994 0.183968 -0.967955 0.552153 -0.232464 0.057262
4 3s 55.180126 0.327894 0.040030 -0.016911 0.008054 -0.001944
5 3s 15.713399 -0.012893 -0.095719 -0.217302 0.065960 -0.013737
6 3s 8.740396 -0.000130 -0.005639 -0.820407 0.539348 -0.155293
7 4s 24.699979 -0.005855 -0.133687 0.199664 -0.082369 0.020875
8 4s 5.577249 0.000038 0.001874 0.015125 -0.696303 0.244321
9 4s 3.800178 0.000329 0.001200 -0.020463 -0.511996 0.090220
10 5s 14.509755 0.000209 -0.000417 -0.197027 0.076936 -0.012785
11 5s 2.519706 0.000211 0.000565 0.001163 -0.013564 -0.305407
12 5s 1.558807 -0.000585 -0.001120 0.003169 0.004834 -0.551060
13 5s 0.998120 0.000451 0.000743 0.000777 -0.001017 -0.299765
NORM 1.000001 0.999998 1.000000 1.000000 0.999999
< R > 0.033914 0.145737 0.400200 1.026381 3.559581
< R2 > 0.001616 0.025153 0.183905 1.192934 14.659442
< 1/R > 45.588773 10.488832 3.667980 1.331093 0.355959
< 1/R**2 > 4297.473788 478.446600 91.738312 15.689325 1.009577
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 55.364443 0.034152 -0.004195 0.000747
2 2p 21.759500 0.697315 -0.434682 -0.186850
3 3p 45.685729 0.032949 0.020735 0.014324
4 3p 17.932645 0.221780 -0.096814 -0.027902
5 3p 10.431803 0.064007 0.642695 0.244751
6 3p 7.912092 -0.074450 0.484916 0.305893
7 4p 36.702161 0.060397 0.009292 0.012153
8 4p 5.413835 0.036095 0.007131 -0.543178
9 4p 3.597799 0.005832 0.013826 -0.572966
10 4p 2.329784 -0.025042 -0.018519 -0.082432
NORM 0.999999 1.000001 0.999999
< R > 0.127867 0.400319 1.138297
< R2 > 0.021503 0.186737 1.485154
< 1/R > 10.060785 3.465360 1.175781
< 1/R**2 > 139.276317 26.335485 4.112212
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 24.171493 0.017465 0.004699
2 3d 13.434057 0.416335 0.119397
3 3d 6.504068 0.286824 0.206295
4 3d 4.043874 0.018947 -0.440877
5 4d 10.397537 0.358667 0.082948
6 4d 2.987324 -0.004267 -0.441242
7 4d 1.881509 -0.005661 -0.312229
8 4d 1.218401 -0.001855 -0.093557
NORM 0.999999 0.999999
< R > 0.383050 1.652417
< R2 > 0.175514 3.358566
< 1/R > 3.196898 0.816212
< 1/R**2 > 12.927750 1.272038

***** TESTING *****

1.0 - <1s 1s> = -0.9953E-06

1.0 - <2s 2s> = 0.1874E-05

1.0 - <3s 3s> = -0.2533E-06

1.0 - <4s 4s> = 0.1697E-06

1.0 - <2p 2p> = 0.1462E-05

1.0 - <3p 3p> = -0.5483E-06

1.0 - <4p 4p> = 0.1017E-05

1.0 - <3d 3d> = 0.1189E-05

1.0 - <4d 4d> = 0.1400E-05

1.0 - <5s 5s> = 0.6357E-06

<1s 2s> = -0.3169E-01

<1s 3s> = -0.8689E-02

<2s 3s> = 0.1468E-02

<1s 4s> = 0.3869E-02

<2s 4s> = -0.6214E-03

<3s 4s> = 0.3160E-02

<2p 3p> = 0.4926E-03

<2p 4p> = -0.3496E-02

<3p 4p> = 0.2162E-02

<3d 4d> = 0.5864E-02

<1s 5s> = -0.9400E-03

<2s 5s> = 0.3129E-03

<3s 5s> = -0.1763E-02

<4s 5s> = -0.8160E-03

RETURN