RETURN

(4d 4 5s 1 ) 6 D       Z=44       Ru 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 44.787613 1.088376 0.358097 -0.153116 0.062471
2 2s 37.905619 -0.539927 0.103358 -0.073568 0.030786
3 2s 21.102556 0.175183 -0.971607 0.546907 -0.231021
4 3s 55.310405 0.338310 0.039074 -0.016292 0.007813
5 3s 15.714009 -0.092661 -0.092421 -0.217869 0.067059
6 3s 8.741516 -0.034067 -0.001802 -0.825640 0.542975
7 4s 24.702211 0.074137 -0.136659 0.199670 -0.082779
8 4s 5.578362 0.008678 0.001899 0.021948 -0.705687
9 4s 3.801065 -0.005747 -0.002180 -0.027354 -0.513100
10 5s 14.512420 0.046744 0.002122 -0.194570 0.076781
11 5s 2.520234 0.003841 0.002472 0.010011 0.007416
12 5s 1.558991 -0.004819 -0.003274 0.006505 -0.002809
13 5s 0.999722 0.004589 0.001919 0.001127 -0.007376
NORM 0.999999 0.999998 1.000000 1.000000
< R > 0.033939 0.145227 0.400607 1.018212
< R2 > 0.001912 0.024952 0.184947 1.172415
< 1/R > 45.623813 10.472999 3.632957 1.332543
< 1/R**2 > 4304.473830 474.038907 88.390346 15.186152
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 55.376135 0.039724 -0.006143 0.001038
2 2p 21.772663 0.638250 -0.411113 0.172143
3 3p 45.671594 0.051207 0.014849 -0.009558
4 3p 17.922683 0.262152 -0.106390 0.036526
5 3p 10.431687 0.011719 0.654694 -0.260882
6 3p 7.916533 -0.042678 0.472328 -0.303765
7 4p 36.725843 0.081909 0.000780 -0.004629
8 4p 5.416984 0.065775 0.016099 0.551549
9 4p 3.597028 -0.069783 0.011466 0.603401
10 4p 2.335514 0.037214 -0.024569 0.031659
NORM 1.000000 1.000000 1.000000
< R > 0.127311 0.401086 1.114439
< R2 > 0.021011 0.187793 1.415220
< 1/R > 10.079254 3.448738 1.198302
< 1/R**2 > 139.659687 25.989380 4.241651
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 24.180542 0.017896 0.005347
2 3d 13.397165 0.417250 0.135837
3 3d 6.501529 0.301257 0.218354
4 3d 4.044186 0.012908 -0.490382
5 4d 10.415283 0.347272 0.099242
6 4d 2.987488 -0.009917 -0.544307
7 4d 1.881529 0.008522 -0.213435
8 4d 1.218407 0.006215 0.027137
NORM 1.000000 1.000000
< R > 0.383225 1.418535
< R2 > 0.176466 2.347903
< 1/R > 3.197200 0.918682
< 1/R**2 > 12.930942 1.565324

***** TESTING *****

1.0 - <1s 1s> = 0.9195E-06

1.0 - <2s 2s> = 0.1607E-05

1.0 - <3s 3s> = 0.2211E-06

1.0 - <4s 4s> = 0.1122E-06

1.0 - <2p 2p> = 0.7619E-07

1.0 - <3p 3p> = -0.1551E-06

1.0 - <4p 4p> = -0.6128E-07

1.0 - <3d 3d> = -0.4946E-06

1.0 - <4d 4d> = 0.3161E-06

<1s 2s> = -0.3525E-01

<1s 3s> = -0.4229E-02

<2s 3s> = 0.1360E-02

<1s 4s> = 0.2560E-02

<2s 4s> = -0.5590E-03

<3s 4s> = 0.1615E-02

<2p 3p> = 0.1731E-02

<2p 4p> = 0.3653E-02

<3p 4p> = -0.5388E-02

<3d 4d> = -0.2851E-02

RETURN