RETURN

(4p 4 ) 3 P       Z=34       Se 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
1 1s 34.752268 1.024513 -0.329268 -0.133970 -0.037278
2 2s 29.377152 -0.271774 -0.144174 -0.077830 -0.021836
3 2s 15.740097 0.126003 0.965662 0.482685 0.137315
4 3s 42.758958 0.183279 -0.023213 -0.008804 -0.002992
5 3s 11.749891 -0.007574 0.142231 0.074439 0.030725
6 3s 8.024029 0.007574 -0.045026 -0.594077 -0.206776
7 3s 5.656811 -0.006158 0.035851 -0.617398 -0.207936
8 4s 18.325478 -0.032946 0.111786 0.136927 0.039675
9 4s 3.412342 0.003842 0.008303 0.017172 0.452567
10 4s 2.294236 -0.003765 -0.009802 -0.001581 0.523838
11 4s 1.590287 0.001583 -0.006888 -0.004863 0.165261
NORM 0.999999 1.000001 0.999999 0.999998
< R > 0.044272 0.196660 0.566483 1.842136
< R2 > 0.002664 0.046811 0.368698 3.892626
< 1/R > 34.447439 7.706387 2.552093 0.700609
< 1/R**2 > 2425.452094 253.552678 43.187586 3.595318
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 35.612943 0.093809 -0.020365 -0.003260
2 2p 13.319169 0.537052 -0.417872 -0.117802
3 3p 28.305688 0.197864 -0.025132 -0.001280
4 3p 10.113572 0.200702 0.164943 0.055370
5 3p 6.698911 -0.256178 0.663626 0.178812
6 3p 4.741063 0.200396 0.325162 0.083021
7 4p 23.878005 0.151209 -0.017751 0.002822
8 4p 3.044729 -0.055040 0.016608 -0.362786
9 4p 1.933698 -0.028165 -0.003820 -0.535757
10 4p 1.251084 0.049943 -0.012141 -0.240360
NORM 1.000001 1.000001 1.000000
< R > 0.176274 0.587367 2.289050
< R2 > 0.056240 0.405969 6.144346
< 1/R > 7.453887 2.356849 0.566577
< 1/R**2 > 76.429278 12.293264 0.885550
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 17.694330 0.017940
2 3d 9.802580 0.242610
3 3d 6.115540 0.444660
4 3d 3.930350 0.362520
5 3d 2.490590 0.049690
NORM 1.000005
< R > 0.624876
< R2 > 0.484353
< 1/R > 2.034583
< 1/R**2 > 5.426079

***** TESTING *****

1.0 - <1s 1s> = 0.7382E-06

1.0 - <2s 2s> = -0.1091E-05

1.0 - <2p 2p> = -0.8266E-06

1.0 - <3s 3s> = 0.5212E-06

1.0 - <3p 3p> = -0.1217E-05

1.0 - <4s 4s> = 0.1531E-05

1.0 - <3d 3d> = -0.4748E-05

1.0 - <4p 4p> = -0.3031E-06

<1s 2s> = 0.1039E-01

<1s 3s> = -0.6677E-03

<2s 3s> = -0.5019E-02

<2p 3p> = 0.4973E-02

<1s 4s> = -0.6798E-03

<2s 4s> = -0.1119E-02

<3s 4s> = -0.7674E-02

<2p 4p> = 0.1093E-02

<3p 4p> = 0.6610E-02

RETURN