RETURN

(3p 4 ) 3 P       Z=16       S 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 22.299395 0.385026 0.058490 0.026360
2 1s 13.572452 0.446698 -0.481810 -0.162300
3 2s 19.495332 0.200673 0.049620 0.021670
4 2s 7.514480 0.003200 0.124290 0.061200
5 2s 5.722273 0.008694 0.839210 0.111170
6 2s 4.226438 -0.000435 0.144740 0.325320
7 3s 42.181315 -0.004745 0.000790 0.000120
8 3s 3.308936 0.000602 0.001800 -0.341870
9 3s 2.170751 -0.002422 0.003520 -0.600440
10 3s 1.514302 -0.000117 0.000880 -0.271310
NORM 1.000002 0.999994 1.000003
< R > 0.097253 0.474624 1.714339
< R2 > 0.012796 0.268208 3.422675
< 1/R > 15.618811 3.128244 0.799625
< 1/R**2 > 494.068925 41.477846 3.917592
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 22.641410 0.000210 0.000970
2 2p 10.419770 0.145710 -0.047530
3 2p 6.115230 0.498190 -0.090780
4 2p 4.414590 0.404670 -0.158500
5 3p 17.345060 -0.008030 0.005180
6 3p 2.649610 0.003040 0.341780
7 3p 1.697500 0.000460 0.518610
8 3p 1.147700 0.001320 0.262560
NORM 1.000002 1.000000
< R > 0.440418 2.060009
< R2 > 0.241526 5.062781
< 1/R > 2.961025 0.651271
< 1/R**2 > 12.276695 0.946884

***** TESTING *****

1.0 - <1s 1s> = -0.1780E-05

1.0 - <2s 2s> = 0.6014E-05

1.0 - <2p 2p> = -0.1616E-05

1.0 - <3s 3s> = -0.3151E-05

1.0 - <3p 3p> = 0.2708E-06

<1s 2s> = 0.2812E-03

<1s 3s> = 0.5315E-04

<2s 3s> = 0.1164E-02

<2p 3p> = 0.6158E-03

RETURN