RETURN

(4d 1 5s 2 ) 2 D       Z=42       Mo 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 42.151175 1.102720 0.356034 -0.148429 0.058797
2 2s 35.585619 -0.649637 0.103647 -0.076445 0.031304
3 2s 19.903510 0.419736 -0.963233 0.542023 -0.223112
4 3s 55.288946 0.303064 0.037767 -0.014217 0.006617
5 3s 14.757554 -0.072368 -0.075626 -0.225567 0.078469
6 3s 8.341538 -0.045724 0.020993 -0.822425 0.503323
7 4s 23.734748 -0.105159 -0.163466 0.193854 -0.080481
8 4s 5.287486 0.017011 -0.010492 0.029189 -0.682773
9 4s 3.718181 -0.013597 0.008908 -0.043254 -0.521531
10 5s 14.176764 0.058552 -0.017639 -0.187313 0.074971
11 5s 2.514941 0.010688 -0.006541 0.037351 0.013028
12 5s 1.483114 -0.060038 0.007110 -0.010189 -0.004266
13 5s 1.387085 0.056277 -0.004629 -0.010593 -0.012762
NORM 1.000001 0.999999 1.000001 1.000000
< R > 0.035580 0.153246 0.427243 1.105604
< R2 > 0.002247 0.027875 0.214371 1.384754
< 1/R > 43.351838 9.899487 3.398900 1.219660
< 1/R**2 > 3880.748926 421.603416 76.727354 12.477073
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 51.729132 0.073949 -0.004553 0.001980
2 2p 20.498988 0.331107 -0.423123 0.155325
3 3p 41.695929 0.149575 0.017859 -0.005983
4 3p 16.909488 0.465762 -0.091184 0.036301
5 3p 9.960419 -0.313543 0.629661 -0.257020
6 3p 7.408475 0.277662 0.493257 -0.273122
7 4p 34.988184 0.181772 0.006564 0.000081
8 4p 4.986853 -0.158734 0.018934 0.534408
9 4p 3.308465 0.129233 0.006249 0.599793
10 4p 2.166902 -0.053462 -0.022547 0.031659
NORM 1.000000 0.999999 0.999999
< R > 0.134551 0.428432 1.217560
< R2 > 0.024318 0.214431 1.688697
< 1/R > 9.554739 3.224018 1.090682
< 1/R**2 > 125.519530 22.706941 3.491882
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 22.910658 0.018138 0.005479
2 3d 12.584541 0.408601 0.125809
3 3d 6.034239 0.356124 0.185641
4 3d 3.613262 -0.014313 -0.452186
5 4d 9.795772 0.316276 0.091072
6 4d 2.788672 0.031625 -0.512651
7 4d 1.773692 -0.041106 -0.244802
8 4d 1.134933 0.026798 0.024621
NORM 1.000000 1.000000
< R > 0.414533 1.590750
< R2 > 0.209147 2.947656
< 1/R > 2.969744 0.815905
< 1/R**2 > 11.203471 1.240750

***** TESTING *****

1.0 - <1s 1s> = -0.9139E-06

1.0 - <2s 2s> = 0.1089E-05

1.0 - <3s 3s> = -0.1278E-05

1.0 - <4s 4s> = -0.2796E-07

1.0 - <2p 2p> = -0.2042E-06

1.0 - <3p 3p> = 0.6411E-06

1.0 - <4p 4p> = 0.8450E-06

1.0 - <3d 3d> = 0.4484E-07

1.0 - <4d 4d> = 0.6910E-07

<1s 2s> = -0.2306E-01

<1s 3s> = 0.8383E-02

<2s 3s> = 0.1230E-02

<1s 4s> = -0.2540E-02

<2s 4s> = -0.3544E-03

<3s 4s> = -0.4097E-03

<2p 3p> = -0.1338E-02

<2p 4p> = -0.1469E-02

<3p 4p> = -0.6158E-02

<3d 4d> = 0.6132E-03

RETURN