RETURN

(3d 8 4s 2 ) 3 F       Z=29       Cu +

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 29.598549 0.946772 0.418690 -0.222011
2 2s 25.189003 -0.196701 0.096813 -0.079635
3 2s 12.550524 0.264852 -0.910852 0.630388
4 3s 36.586725 0.124787 0.044083 -0.020332
5 3s 9.255011 -0.040197 -0.103127 0.033000
6 3s 6.271970 -0.006564 -0.077141 -0.682597
7 3s 4.200118 -0.005598 -0.106179 -0.473294
8 4s 14.893837 -0.007732 -0.044865 0.126654
9 4s 2.480262 -0.016428 0.001837 -0.005063
10 4s 1.475459 0.008607 0.008464 0.001871
11 4s 0.942454 0.004670 0.003126 0.000635
NORM 1.000000 0.999999 0.999999
< R > 0.061564 0.261939 0.677083
< R2 > 0.007644 0.094588 0.557827
< 1/R > 27.001048 7.553336 2.938416
< 1/R**2 > 1548.048843 292.077658 82.086601
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 48.807701 0.003845 -0.002067
2 2p 18.376750 0.310350 -0.118782
3 2p 9.998589 0.389511 -0.559114
4 2p 4.744749 0.110434 0.826351
5 3p 15.233710 0.252727 -0.071637
6 3p 3.821874 0.062076 0.388919
7 3p 2.518448 0.004576 0.050519
NORM 1.000000 1.000000
< R > 0.233169 0.726363
< R2 > 0.075137 0.648198
< 1/R > 5.836124 2.207010
< 1/R**2 > 48.250824 12.265683
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 14.192794 0.019451
2 3d 7.537417 0.237622
3 3d 4.473944 0.425188
4 3d 2.487246 0.383006
5 3d 1.432802 0.127599
NORM 0.999999
< R > 0.983994
< R2 > 1.301220
< 1/R > 1.392753
< 1/R**2 > 2.703577

***** TESTING *****

1.0 - <1s 1s> = -0.2777E-06

1.0 - <2s 2s> = 0.6201E-06

1.0 - <3s 3s> = 0.1390E-05

1.0 - <2p 2p> = -0.3392E-06

1.0 - <3p 3p> = -0.1713E-06

1.0 - <3d 3d> = 0.1209E-05

<1s 2s> = 0.2308E-02

<1s 3s> = 0.4991E-02

<2s 3s> = 0.1078E-02

<2p 3p> = 0.5996E-03

RETURN