RETURN

(4p 6 ) 1 S       Z=42       Mo 6+

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 42.131483 1.099146 0.366001 -0.159452 0.070153
2 2s 35.547116 -0.675913 0.093239 -0.075989 0.035051
3 2s 19.904498 0.374252 -0.947765 0.556531 -0.254933
4 3s 55.330645 0.347962 0.043912 -0.016148 0.007706
5 3s 14.730988 -0.426359 -0.088826 -0.222984 0.091745
6 3s 8.280422 -0.155626 -0.011671 -0.805618 0.555400
7 4s 23.764482 0.241194 -0.150868 0.195717 -0.094099
8 4s 5.282163 0.043200 -0.000860 0.007402 -0.748410
9 4s 3.665870 -0.028001 0.009239 -0.059801 -0.477799
10 5s 14.111846 0.240623 -0.012226 -0.184920 0.078405
11 5s 2.522741 0.013960 -0.006406 0.043092 0.053728
12 5s 1.616817 -0.010342 0.007242 -0.007672 -0.029474
13 5s 1.069347 0.005106 -0.004307 -0.010041 -0.013568
NORM 0.999999 1.000000 1.000000 1.000000
< R > 0.036485 0.155267 0.431503 1.066007
< R2 > 0.002136 0.028901 0.220378 1.297976
< 1/R > 42.991590 9.997976 3.496487 1.328529
< 1/R**2 > 3839.359482 442.055546 87.256763 17.269146
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 51.721802 0.071493 -0.002362 -0.005873
2 2p 20.499777 0.344393 -0.459612 -0.171619
3 3p 41.706847 0.143074 0.025030 0.004808
4 3p 16.909509 0.451882 -0.082358 -0.037736
5 3p 9.962813 -0.295913 0.613358 0.297305
6 3p 7.412049 0.292383 0.491749 0.298063
7 4p 34.977171 0.173945 0.017082 -0.008145
8 4p 4.988665 -0.175782 0.030629 -0.615366
9 4p 3.308844 0.141357 0.023764 -0.575237
10 4p 2.170302 -0.056370 -0.013982 0.037334
NORM 1.000001 0.999999 1.000000
< R > 0.136573 0.432801 1.143426
< R2 > 0.025368 0.220624 1.486496
< 1/R > 9.469633 3.263481 1.207638
< 1/R**2 > 123.730165 23.851767 4.714390
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 22.917462 0.018342
2 3d 12.561355 0.410471
3 3d 6.032984 0.363653
4 3d 3.613124 -0.019848
5 4d 9.805448 0.310233
6 4d 2.788298 0.029156
7 4d 1.774096 -0.033674
8 4d 1.135082 0.029780
NORM 1.000001
< R > 0.414282
< R2 > 0.210743
< 1/R > 2.973228
< 1/R**2 > 11.227037

***** TESTING *****

1.0 - <1s 1s> = 0.1391E-05

1.0 - <2s 2s> = 0.3575E-06

1.0 - <3s 3s> = -0.1592E-06

1.0 - <4s 4s> = -0.1163E-06

1.0 - <2p 2p> = -0.8603E-06

1.0 - <3p 3p> = 0.8100E-06

1.0 - <4p 4p> = -0.1064E-06

1.0 - <3d 3d> = -0.9216E-06

<1s 2s> = -0.2472E-01

<1s 3s> = 0.2595E-01

<2s 3s> = 0.1526E-02

<1s 4s> = -0.9347E-02

<2s 4s> = -0.5194E-03

<3s 4s> = -0.1014E-02

<2p 3p> = -0.1807E-02

<2p 4p> = 0.1867E-02

<3p 4p> = -0.4601E-02

RETURN