RETURN

(3s 2 ) 1 S       Z=12       Mg 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 17.496977 0.388099 0.050620 0.015230
2 1s 10.034793 0.380683 -0.443490 -0.093030
3 2s 14.259950 0.262724 0.049720 0.015550
4 2s 5.172279 0.008354 0.359570 0.073180
5 2s 3.504055 0.012883 0.695910 0.101690
6 2s 2.547413 -0.010386 0.058420 0.079460
7 3s 29.834600 0.005664 0.000750 -0.000370
8 3s 1.784198 0.015309 -0.006400 -0.232840
9 3s 1.184302 -0.024776 -0.005620 -0.494670
10 3s 0.872522 0.014185 -0.004150 -0.378180
NORM 0.999998 1.000003 1.000003
< R > 0.131147 0.684783 3.251269
< R2 > 0.023604 0.561824 12.390988
< 1/R > 11.603688 2.155891 0.394813
< 1/R**2 > 273.318397 19.842760 0.744326
j S nl j (α j ,r) C j
nl j α j 2p- electron
1 2p 14.902160 0.004690
2 2p 6.807070 0.176010
3 2p 4.143260 0.420020
4 2p 2.714890 0.455690
5 2p 1.462310 0.012360
NORM 1.000012
< R > 0.684692
< R2 > 0.597334
< 1/R > 1.953505
< 1/R**2 > 5.484330

***** TESTING *****

1.0 - <1s 1s> = 0.2112E-05

1.0 - <2s 2s> = -0.2568E-05

1.0 - <2p 2p> = -0.1235E-04

1.0 - <3s 3s> = -0.3432E-05

<1s 2s> = 0.4066E-03

<1s 3s> = -0.8891E-03

<2s 3s> = -0.1344E-02

RETURN