RETURN

(3p 6 ) 1 S       Z=17       Cl -

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 24.013751 0.325291 0.053537 -0.032999
2 1s 14.470178 0.566849 -0.473834 0.187139
3 2s 20.695106 0.155091 0.042415 -0.027117
4 2s 9.490552 -0.127019 0.018552 -0.024718
5 2s 6.458697 0.296030 0.874844 -0.156791
6 2s 4.760019 -0.220943 0.205112 -0.339586
7 2s 44.424996 -0.004062 0.001462 -0.000043
8 3s 3.595546 0.025805 0.001041 0.346769
9 3s 2.406775 -0.024135 0.021978 0.573134
10 3s 1.712661 0.048972 0.009876 0.295690
NORM 1.000000 0.999999 1.000001
< R > 0.093827 0.446026 1.587691
< R2 > 0.017729 0.239703 2.971472
< 1/R > 16.607619 3.357297 0.896152
< 1/R**2 > 560.540155 48.061049 5.328756
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 24.439584 -0.000639 0.001503
2 2p 11.491048 0.133367 -0.049466
3 2p 6.671982 0.505234 -0.097460
4 2p 4.855231 0.402407 -0.171959
5 3p 18.981144 -0.009699 0.007484
6 3p 2.992496 0.010077 0.323091
7 3p 1.896931 0.011436 0.496417
8 3p 1.258585 0.008722 0.344226
NORM 1.000000 1.000001
< R > 0.410027 2.016183
< R2 > 0.212014 5.037069
< 1/R > 3.190542 0.701800
< 1/R**2 > 14.248578 1.191382

***** TESTING *****

1.0 - <1s 1s> = 0.1995E-06

1.0 - <2s 2s> = 0.6731E-06

1.0 - <3s 3s> = -0.6529E-06

1.0 - <2p 2p> = -0.1229E-06

1.0 - <3p 3p> = -0.7596E-06

<1s 2s> = -0.1063E-01

<1s 3s> = 0.1318E-01

<2s 3s> = 0.1549E-02

<2p 3p> = -0.3869E-04

RETURN