RETURN

(3p 2 ) 3 P       Z=14       Si 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 19.508843 0.390337 0.050280 0.020360
2 1s 11.758535 0.434638 -0.456450 -0.133090
3 2s 16.962122 0.207461 0.044400 0.017640
4 2s 6.369310 0.006778 0.236550 0.075200
5 2s 4.574835 0.003486 0.781510 0.122000
6 2s 3.371239 0.002075 0.094400 0.203010
7 3s 36.579124 -0.003633 0.001160 0.000170
8 3s 2.499693 0.000844 -0.006020 -0.321270
9 3s 1.662740 -0.004697 0.002090 -0.561510
10 3s 1.181352 0.001627 0.002170 -0.278940
NORM 1.000001 1.000009 0.999992
< R > 0.111664 0.560217 2.202439
< R2 > 0.016883 0.374202 5.651910
< 1/R > 13.607594 2.639118 0.606510
< 1/R**2 > 375.100355 29.535277 2.118495
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 15.733390 0.015970 -0.002250
2 2p 7.292580 0.204380 -0.057770
3 2p 4.649380 0.501460 -0.068120
4 2p 3.394500 0.309350 -0.112620
5 3p 12.074560 0.022870 -0.001600
6 3p 2.034930 -0.000320 0.264200
7 3p 1.322120 0.000550 0.522240
8 3p 0.914310 0.003620 0.314320
NORM 1.000003 1.000002
< R > 0.534934 2.750975
< R2 > 0.359347 8.973725
< 1/R > 2.460165 0.478108
< 1/R**2 > 8.555795 0.501652

***** TESTING *****

1.0 - <1s 1s> = -0.1462E-05

1.0 - <2s 2s> = -0.9426E-05

1.0 - <2p 2p> = -0.3257E-05

1.0 - <3s 3s> = 0.7534E-05

1.0 - <3p 3p> = -0.1805E-05

<1s 2s> = 0.2790E-03

<1s 3s> = -0.1175E-03

<2s 3s> = -0.2333E-02

<2p 3p> = 0.2785E-02

RETURN