RETURN

(3p 3 ) 4 S       Z=15       P 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
1 1s 20.842263 0.397031 0.049123 0.023562
2 1s 12.638955 0.425658 -0.459439 -0.149158
3 2s 18.164218 0.209835 0.041090 0.019848
4 2s 6.986503 0.007226 0.173786 0.068192
5 2s 5.134081 0.004270 0.827618 0.122791
6 2s 3.731156 0.001311 0.110068 0.271193
7 3s 39.546319 -0.004278 0.001415 0.000133
8 3s 2.955950 0.001839 -0.006902 -0.324658
9 3s 1.940809 -0.005481 0.006505 -0.582309
10 3s 1.361791 0.002028 0.003038 -0.291556
NORM 1.000001 0.999997 0.999998
< R > 0.103996 0.514050 1.926476
< R2 > 0.014640 0.315088 4.322032
< 1/R > 14.610054 2.885105 0.703413
< 1/R**2 > 432.377328 35.326790 2.959139
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 20.297579 0.001376 0.000720
2 2p 9.316383 0.164067 -0.049247
3 2p 5.517056 0.493203 -0.087540
4 2p 3.950373 0.393685 -0.135964
5 3p 15.563888 -0.006241 0.004519
6 3p 2.282602 -0.000611 0.326209
7 3p 1.496800 0.002051 0.521881
8 3p 1.052695 0.003802 0.255577
NORM 0.999999 0.999999
< R > 0.482961 2.322708
< R2 > 0.291667 6.390324
< 1/R > 2.711191 0.570386
< 1/R**2 > 10.336191 0.718196

***** TESTING *****

1.0 - <1s 1s> = -0.9537E-06

1.0 - <2s 2s> = 0.2907E-05

1.0 - <3s 3s> = 0.2029E-05

1.0 - <2p 2p> = 0.1195E-05

1.0 - <3p 3p> = 0.1045E-05

<1s 2s> = 0.2213E-03

<1s 3s> = -0.1414E-03

<2s 3s> = -0.2355E-02

<2p 3p> = 0.2682E-02

RETURN