RETURN

(3d 8 4s 2 ) 3 F       Z=31       Ga 3+

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 31.549166 1.012325 -0.332759 0.134482
2 2s 26.794079 -0.242962 -0.143511 0.074885
3 2s 13.902506 0.155052 0.984101 -0.484663
4 3s 39.394866 0.160202 -0.021553 0.008391
5 3s 10.403940 -0.224200 0.097554 -0.062471
6 3s 7.034045 0.073013 0.010418 0.638692
7 3s 4.790771 0.023566 0.007106 0.555581
8 4s 16.381344 0.088956 0.097038 -0.123379
9 4s 2.849101 -0.053443 0.020358 0.000355
10 4s 1.831093 0.049932 0.001493 0.002340
11 4s 1.207970 -0.017332 -0.013454 -0.000632
NORM 1.000000 1.000000 0.999999
< R > 0.050045 0.219823 0.648393
< R2 > 0.004952 0.059954 0.487067
< 1/R > 30.986872 7.051925 2.277526
< 1/R**2 > 1966.742521 217.797635 36.455732
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron
1 2p 31.206983 0.098481 -0.025111
2 2p 11.661717 0.569700 -0.383663
3 3p 25.010146 0.203266 -0.038365
4 3p 8.277541 0.112914 0.261350
5 3p 5.519245 -0.133418 0.633202
6 3p 3.796057 0.104607 0.269143
7 4p 20.803791 0.146757 -0.024574
8 4p 2.293619 -0.018819 0.009964
9 4p 1.377891 -0.022391 -0.012893
10 4p 0.868724 0.014992 -0.007442
NORM 1.000000 1.000001
< R > 0.193433 0.677816
< R2 > 0.050677 0.544787
< 1/R > 6.686678 2.054222
< 1/R**2 > 61.525184 9.462053
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 15.749650 0.018251
2 3d 8.540773 0.231516
3 3d 5.293407 0.415551
4 3d 3.145346 0.415206
5 3d 1.992227 0.060700
NORM 0.999998
< R > 0.777307
< R2 > 0.765658
< 1/R > 1.674941
< 1/R**2 > 3.762558

***** TESTING *****

1.0 - <1s 1s> = -0.3140E-06

1.0 - <2s 2s> = 0.4275E-06

1.0 - <3s 3s> = 0.1034E-05

1.0 - <2p 2p> = 0.1552E-06

1.0 - <3p 3p> = -0.8653E-06

1.0 - <3d 3d> = 0.2192E-05

<1s 2s> = 0.1374E-02

<1s 3s> = -0.3471E-02

<2s 3s> = 0.4002E-02

<2p 3p> = 0.3860E-02

RETURN