RETURN

(4d 10 5s 1 ) 2 S       Z=47       Ag 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 5s - electron
1 1s 47.908073 1.104773 0.369714 -0.163071 0.068771 0.014853
2 2s 40.982349 -0.597801 0.067463 -0.049218 0.023171 0.005987
3 2s 22.005536 0.221229 -0.996145 0.551208 -0.242691 -0.054165
4 3s 59.236849 0.364497 0.048225 -0.024379 0.009885 0.001580
5 3s 14.267737 -0.004092 -0.196928 0.150061 -0.072651 -0.003931
6 3s 9.830075 0.003709 0.204928 -1.566150 0.849480 0.176588
7 4s 26.889324 -0.045243 -0.093604 0.112975 -0.058186 -0.015142
8 4s 6.148812 -0.000768 0.017478 -0.027256 -0.753841 -0.241739
9 4s 4.168410 0.001088 -0.014223 0.018347 -0.464781 -0.052329
10 5s 12.031414 -0.001297 -0.113489 0.329038 -0.106218 -0.006456
11 5s 2.668286 -0.000627 0.007876 0.007684 -0.018869 0.304224
12 5s 1.607801 0.000356 -0.006457 0.000695 0.012500 0.543135
13 5s 1.005679 -0.000056 0.003410 -0.000060 0.004846 0.310975
NORM 1.000000 0.999999 0.999998 1.000000 1.000000
< R > 0.031490 0.134925 0.366621 0.919853 3.450905
< R2 > 0.001388 0.021680 0.154283 0.960479 13.894823
< 1/R > 49.125912 11.372551 4.020820 1.500013 0.367806
< 1/R**2 > 5005.549261 566.700124 111.537354 20.421087 1.058961
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 59.796250 0.064740 -0.006477 0.003486
2 2p 23.522119 0.409099 -0.429473 -0.229123
3 3p 49.102917 0.112962 0.018693 0.023960
4 3p 19.354287 0.378200 -0.101684 -0.017776
5 3p 11.118437 -0.101684 0.729020 0.272585
6 3p 8.604359 0.046320 0.401051 0.327900
7 4p 39.966892 0.174530 0.001651 0.025330
8 4p 6.208566 0.037126 0.001525 -0.561784
9 4p 4.122828 -0.059243 0.022684 -0.580259
10 4p 2.711020 0.031256 -0.019994 -0.088731
NORM 1.000000 1.000001 1.000002
< R > 0.117984 0.365654 1.009614
< R2 > 0.017622 0.155681 1.168824
< 1/R > 10.869969 3.799694 1.337004
< 1/R**2 > 162.760562 31.659967 5.368775
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 26.534404 0.015853 0.004408
2 3d 14.841894 0.407251 0.122673
3 3d 7.408514 0.284582 0.284696
4 3d 5.031597 0.019955 -0.461820
5 4d 11.596696 0.363126 0.079357
6 4d 3.674178 -0.003554 -0.460477
7 4d 2.305689 -0.009224 -0.323968
8 4d 1.459404 -0.003282 -0.100179
NORM 0.999999 1.000000
< R > 0.343841 1.386996
< R2 > 0.140821 2.354347
< 1/R > 3.541562 0.967020
< 1/R**2 > 15.778030 1.747691

***** TESTING *****

1.0 - <1s 1s> = 0.7868E-09

1.0 - <2s 2s> = 0.8593E-06

1.0 - <3s 3s> = 0.1877E-05

1.0 - <4s 4s> = -0.5789E-08

1.0 - <2p 2p> = -0.3200E-06

1.0 - <3p 3p> = -0.6421E-06

1.0 - <4p 4p> = -0.1814E-05

1.0 - <3d 3d> = 0.1039E-05

1.0 - <4d 4d> = -0.1568E-06

1.0 - <5s 5s> = -0.4445E-06

<1s 2s> = -0.2939E-01

<1s 3s> = -0.1098E-01

<2s 3s> = 0.1412E-02

<1s 4s> = 0.4316E-02

<2s 4s> = 0.3486E-03

<3s 4s> = -0.8080E-02

<2p 3p> = -0.1534E-02

<2p 4p> = 0.9579E-03

<3p 4p> = 0.7780E-03

<3d 4d> = 0.5483E-02

<1s 5s> = 0.9342E-03

<2s 5s> = -0.4688E-03

<3s 5s> = 0.9317E-02

<4s 5s> = 0.1024E-01

RETURN