RETURN

(3p 5 ) 2 P       Z=17       Cl 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 24.046418 0.254906 0.061010 0.030380
2 1s 14.422871 0.716353 -0.489970 -0.176870
3 2s 20.653015 0.079344 0.050140 0.024710
4 2s 9.476711 -0.136391 0.023140 0.021150
5 2s 6.447034 0.241669 0.875800 0.150110
6 2s 4.770093 -0.181016 0.210310 0.339580
7 3s 44.421251 0.001773 0.000940 0.000060
8 3s 3.596487 0.075657 -0.001040 -0.358340
9 3s 2.403820 -0.048379 0.005810 -0.598850
10 3s 1.712814 0.017564 0.004580 -0.251000
NORM 1.000000 1.000006 1.000000
< R > 0.091283 0.441004 1.547978
< R2 > 0.011320 0.231615 2.790024
< 1/R > 16.634638 3.371739 0.893253
< 1/R**2 > 560.777597 48.128714 4.966276
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 24.439590 -0.000640 0.001180
2 2p 11.490970 0.134090 -0.045700
3 2p 6.671810 0.508090 -0.096630
4 2p 4.854960 0.405230 -0.174810
5 3p 18.981050 -0.009730 0.005510
6 3p 2.992610 0.003750 0.355280
7 3p 1.897000 0.000630 0.522710
8 3p 1.258600 0.001210 0.256980
NORM 0.999999 1.000006
< R > 0.405011 1.841067
< R2 > 0.203718 4.055776
< 1/R > 3.209987 0.734192
< 1/R**2 > 14.379679 1.208782

***** TESTING *****

1.0 - <1s 1s> = 0.1389E-06

1.0 - <2s 2s> = -0.5738E-05

1.0 - <2p 2p> = 0.1066E-05

1.0 - <3s 3s> = -0.3182E-06

1.0 - <3p 3p> = -0.5722E-05

<1s 2s> = -0.4896E-03

<1s 3s> = -0.1921E-02

<2s 3s> = -0.3935E-03

<2p 3p> = 0.2956E-03

RETURN