RETURN

(4d 10 5s 2 ) 1 S       Z=50       Sn 2+

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 50.908945 -1.130737 0.380401 -0.167586 0.072910 0.024170
2 2s 43.591085 0.718382 0.037859 -0.039707 0.019541 0.007014
3 2s 23.763352 -0.224008 -0.986109 0.545787 -0.248778 -0.083698
4 3s 63.397104 -0.441292 0.065313 -0.028127 0.012218 0.003708
5 3s 15.306322 0.095067 -0.459028 0.242487 -0.125334 -0.019678
6 3s 10.784360 -0.077798 0.529201 -1.686118 0.950492 0.295409
7 4s 29.010031 -0.029927 -0.040430 0.113261 -0.059545 -0.024028
8 4s 6.930660 0.009919 -0.046184 -0.031092 -0.724898 -0.361101
9 4s 4.853592 -0.007663 0.035586 0.022677 -0.513022 -0.113103
10 5s 13.162711 0.025769 -0.203111 0.368612 -0.116593 -0.008607
11 5s 3.176556 0.006700 -0.022137 0.008276 -0.019399 0.468545
12 5s 2.085563 -0.009504 0.019609 -0.000533 0.010471 0.590898
13 5s 1.391528 0.008042 -0.009913 -0.000895 0.006551 0.057405
NORM 1.000000 1.000000 1.000001 0.999999 1.000001
< R > 0.029710 0.124585 0.337489 0.822027 2.283936
< R2 > 0.001643 0.018611 0.130393 0.763908 5.875787
< 1/R > 52.690517 12.290679 4.356069 1.678394 0.558630
< 1/R**2 > 5791.591365 663.616280 130.703583 25.399939 2.942352
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 52.238967 0.113968 0.027201 0.007632
2 2p 20.410411 0.595315 0.536642 -0.413862
3 3p 43.163512 0.158959 0.005345 0.049299
4 3p 12.577626 -0.132300 -0.986058 0.732447
5 3p 9.200468 -0.176649 -0.398035 0.125437
6 4p 36.235272 0.209770 0.030714 0.053982
7 4p 6.353252 0.180061 0.039589 -0.686038
8 4p 4.291598 -0.137658 -0.058467 -0.478823
9 5p 19.517528 0.241124 0.171677 -0.180000
10 5p 2.728598 0.091469 0.035650 -0.014122
11 5p 1.720903 -0.080757 0.011470 0.004803
12 5p 1.129495 0.039836 0.000733 -0.000803
NORM 0.999998 1.000000 0.999999
< R > 0.111328 0.338866 0.889595
< R2 > 0.025721 0.139722 0.902753
< 1/R > 11.685170 4.123981 1.521442
< 1/R**2 > 188.009881 37.170643 6.915782
j S nl j (α j ,r) C j
nl j α j 3d - electron 4d - electron
1 3d 28.913528 0.016236 -0.005382
2 3d 16.138881 0.391192 -0.097831
3 3d 8.889552 0.189584 -0.967072
4 3d 7.660153 0.175585 0.792849
5 4d 12.949253 0.313220 0.052782
6 4d 4.931474 -0.019190 0.540730
7 4d 3.190830 0.020833 0.401722
8 4d 2.049642 -0.001640 0.054683
NORM 1.000001 1.000000
< R > 0.313755 1.083851
< R2 > 0.116893 1.384392
< 1/R > 3.871514 1.218685
< 1/R**2 > 18.802022 2.739322

***** TESTING *****

1.0 - <1s 1s> = 0.3335E-06

1.0 - <2s 2s> = 0.2448E-06

1.0 - <3s 3s> = -0.8700E-06

1.0 - <4s 4s> = 0.9725E-06

1.0 - <5s 5s> = -0.1103E-05

1.0 - <2p 2p> = 0.1945E-05

1.0 - <3p 3p> = -0.2872E-06

1.0 - <4p 4p> = 0.1416E-05

1.0 - <3d 3d> = -0.6353E-06

1.0 - <4d 4d> = -0.9391E-08

<1s 2s> = 0.4375E-01

<1s 3s> = 0.8854E-02

<2s 3s> = -0.1669E-01

<1s 4s> = -0.5163E-02

<2s 4s> = -0.1185E-02

<3s 4s> = -0.7888E-02

<1s 5s> = -0.1064E-02

<2s 5s> = -0.8971E-03

<3s 5s> = 0.1022E-01

<4s 5s> = 0.6391E-02

<2p 3p> = 0.1147E-01

<2p 4p> = -0.7699E-03

<3p 4p> = 0.4424E-02

<3d 4d> = 0.4746E-02

RETURN