RETURN

(4p 6 ) 1 S       Z=38       Sr 2+

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 38.135927 1.070686 0.349637 0.150545 0.057592
2 2s 32.278761 -0.481653 0.127819 0.080819 0.032202
3 2s 17.649309 0.294669 -0.984794 -0.547045 -0.218862
4 3s 48.927796 0.242826 0.030548 0.012969 0.005847
5 3s 12.883445 0.007649 -0.097573 0.239826 0.100753
6 3s 7.085456 -0.003136 -0.023426 0.765023 0.401879
7 4s 21.038523 -0.100891 -0.108843 -0.179944 -0.074983
8 4s 4.360272 0.000271 0.004209 0.013136 -0.594748
9 4s 3.010195 0.001119 0.002964 0.027062 -0.553227
10 5s 12.503152 -0.003587 0.000485 0.200124 0.092595
11 5s 1.957448 0.000407 0.001137 0.000113 -0.014739
12 5s 1.336443 -0.001968 -0.002288 -0.002602 0.009257
13 5s 1.055288 0.001734 0.001541 -0.000708 0.002391
NORM 1.000000 1.000002 1.000001 1.000000
< R > 0.040082 0.174241 0.493961 1.358224
< R2 > 0.002255 0.036304 0.284228 2.102414
< 1/R > 38.570905 8.879670 3.035256 1.019580
< 1/R**2 > 3068.419712 346.204666 65.273378 9.861134
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 44.637488 0.072574 -0.010190 0.000633
2 2p 16.339031 0.494564 -0.459129 0.206308
3 3p 33.185998 0.181091 0.003056 -0.014165
4 3p 14.827642 0.282540 0.012785 -0.030475
5 3p 8.818280 -0.213231 0.691853 -0.266127
6 3p 6.442115 0.248922 0.383526 -0.184678
7 4p 29.032040 0.099259 -0.000819 -0.015777
8 4p 4.561087 -0.180046 0.040477 0.466490
9 4p 3.049029 0.152308 0.002965 0.620314
10 4p 2.068856 -0.067821 -0.001250 0.056335
NORM 1.000000 0.999999 1.000001
< R > 0.153483 0.500406 1.538110
< R2 > 0.032179 0.295472 2.723350
< 1/R > 8.433366 2.819767 0.882903
< 1/R**2 > 98.082998 17.877205 2.505406
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 20.778403 0.015350
2 3d 11.776385 0.222470
3 3d 7.613887 0.434985
4 3d 5.272390 0.364899
5 3d 3.599864 0.054180
NORM 1.000000
< R > 0.496314
< R2 > 0.299036
< 1/R > 2.507773
< 1/R**2 > 8.083010

***** TESTING *****

1.0 - <1s 1s> = 0.2220E-06

1.0 - <2s 2s> = -0.1590E-05

1.0 - <3s 3s> = -0.8628E-06

1.0 - <4s 4s> = -0.4671E-06

1.0 - <2p 2p> = 0.1049E-06

1.0 - <3p 3p> = 0.8192E-06

1.0 - <4p 4p> = -0.7866E-06

1.0 - <3d 3d> = 0.4703E-06

<1s 2s> = -0.2553E-01

<1s 3s> = -0.7493E-04

<2s 3s> = -0.1246E-02

<1s 4s> = 0.4095E-03

<2s 4s> = -0.4617E-03

<3s 4s> = -0.2156E-02

<2p 3p> = -0.1867E-02

<2p 4p> = -0.2777E-02

<3p 4p> = -0.1035E-03

RETURN