RETURN

(3d 10 4s 1 ) 2 S       Z=29       Cu 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 4s - electron
1 1s 29.634890 1.002026 0.313860 -0.121950 0.020710
2 2s 25.207315 -0.174608 0.146370 -0.071880 0.011870
3 2s 12.552240 0.101792 -1.024170 0.484880 -0.084760
4 3s 36.521586 0.131100 0.015480 -0.006320 0.001700
5 3s 9.254032 0.011053 -0.083480 0.015040 -0.013850
6 3s 6.270745 -0.004394 0.012240 -0.687810 0.167570
7 3s 4.199698 0.003015 -0.017980 -0.482670 0.067440
8 4s 14.895593 -0.049931 -0.070610 0.116870 -0.020260
9 4s 2.479674 -0.000962 -0.007290 0.001130 -0.243680
10 4s 1.475450 0.000611 -0.000830 -0.006260 -0.530940
11 4s 0.942450 -0.000145 0.000090 -0.003590 -0.358650
NORM 1.000001 1.000004 0.999998 1.000009
< R > 0.052325 0.235689 0.711595 3.261339
< R2 > 0.003704 0.066287 0.587552 12.548616
< 1/R > 29.073848 6.393098 2.025019 0.391644
< 1/R**2 > 1721.386034 173.381903 27.006745 0.899213
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 48.795880 0.003890 0.001560
2 2p 18.461590 0.327910 0.077280
3 2p 10.000090 0.422050 0.509060
4 2p 4.745390 0.020470 -0.837500
5 3p 15.154670 0.284670 0.035080
6 3p 3.821760 0.000170 -0.387580
7 3p 2.516710 -0.005850 -0.053940
NORM 1.000005 1.000008
< R > 0.207139 0.751813
< R2 > 0.052795 0.669755
< 1/R > 6.199145 1.846247
< 1/R**2 > 52.885983 7.644138
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 14.192670 0.019210
2 3d 7.540540 0.237450
3 3d 4.463570 0.424930
4 3d 2.510570 0.367170
5 3d 1.404690 0.152430
NORM 0.999991
< R > 0.997438
< R2 > 1.354628
< 1/R > 1.385333
< 1/R**2 > 2.685031

***** TESTING *****

1.0 - <1s 1s> = -0.7845E-06

1.0 - <2s 2s> = -0.4109E-05

1.0 - <2p 2p> = -0.5328E-05

1.0 - <3s 3s> = 0.2496E-05

1.0 - <3p 3p> = -0.7907E-05

1.0 - <4s 4s> = -0.8677E-05

1.0 - <3d 3d> = 0.9250E-05

<1s 2s> = -0.6005E-02

<1s 3s> = -0.1722E-02

<2s 3s> = 0.4255E-02

<2p 3p> = 0.3452E-02

<1s 4s> = -0.2027E-03

<2s 4s> = 0.6935E-02

<3s 4s> = 0.5904E-02

RETURN