RETURN

(4d 10 ) 1 S       Z=47       Ag +

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 47.863884 1.106739 0.369865 -0.162530 0.066009
2 2s 40.918946 -0.611257 0.068615 -0.049666 0.021766
3 2s 22.007608 0.226208 -0.998369 0.550827 -0.233766
4 3s 59.448680 0.370504 0.047493 -0.023917 0.010182
5 3s 14.272095 -0.094555 -0.193074 0.145058 -0.080932
6 3s 9.833883 0.115831 0.204739 -1.569138 0.841276
7 4s 26.888183 -0.013281 -0.095190 0.114804 -0.053653
8 4s 6.149299 0.000033 0.014680 -0.017156 -0.749948
9 4s 4.169030 -0.000139 -0.012598 0.026398 -0.468946
10 5s 12.022842 -0.057390 -0.110510 0.325826 -0.109594
11 5s 2.668856 0.000420 0.007486 0.007035 -0.017948
12 5s 1.608316 -0.000392 -0.006230 0.000217 0.013168
13 5s 1.006379 0.000062 0.003408 -0.000167 0.003564
NORM 0.999999 1.000000 1.000000 1.000000
< R > 0.031547 0.134623 0.364656 0.923109
< R2 > 0.001397 0.021561 0.152318 0.964173
< 1/R > 49.108700 11.387041 4.024254 1.470949
< 1/R**2 > 5004.959437 567.329765 110.929976 18.895843
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 59.881064 0.072068 -0.009244 0.001913
2 2p 23.522171 0.339092 -0.401452 0.166799
3 3p 48.953057 0.133831 0.011138 -0.008512
4 3p 19.368840 0.434351 -0.114661 0.038635
5 3p 11.131727 -0.218077 0.749178 -0.280769
6 3p 8.597936 0.163399 0.391395 -0.303320
7 4p 40.151942 0.196777 -0.010010 -0.001631
8 4p 6.209838 -0.024089 -0.000698 0.551217
9 4p 4.127877 -0.018351 0.013553 0.590225
10 4p 2.716956 0.018322 -0.031518 0.083983
NORM 1.000000 1.000000 1.000001
< R > 0.117547 0.363586 1.012282
< R2 > 0.017209 0.154224 1.170559
< 1/R > 10.891084 3.805094 1.309800
< 1/R**2 > 163.306700 31.566710 4.960841
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 26.544345 0.016603 -0.004184
2 3d 14.795832 0.410751 -0.115391
3 3d 7.406220 0.294011 -0.275561
4 3d 5.031939 0.019760 0.460369
5 4d 11.624252 0.355977 -0.074314
6 4d 3.674404 -0.033564 0.462543
7 4d 2.306042 0.003308 0.343893
8 4d 1.459422 0.012347 0.067529
NORM 1.000002 1.000001
< R > 0.341029 1.371054
< R2 > 0.138556 2.272191
< 1/R > 3.560748 0.955941
< 1/R**2 > 15.916817 1.634884

***** TESTING *****

1.0 - <1s 1s> = 0.1260E-05

1.0 - <2s 2s> = 0.3503E-06

1.0 - <3s 3s> = 0.7036E-07

1.0 - <4s 4s> = 0.3376E-06

1.0 - <2p 2p> = 0.2102E-06

1.0 - <3p 3p> = 0.1827E-06

1.0 - <4p 4p> = -0.1110E-05

1.0 - <3d 3d> = -0.1509E-05

1.0 - <4d 4d> = -0.5526E-06

<1s 2s> = -0.3281E-01

<1s 3s> = -0.8876E-02

<2s 3s> = 0.1308E-02

<1s 4s> = 0.3649E-02

<2s 4s> = -0.1573E-03

<3s 4s> = -0.8605E-02

<2p 3p> = -0.4227E-03

<2p 4p> = -0.1028E-02

<3p 4p> = -0.4750E-02

<3d 4d> = 0.6946E-02

RETURN