RETURN

(4p 6 ) 1 S       Z=40       Zr 4+

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 39.977948 1.083746 0.374292 -0.176257 0.081660
2 2s 33.657883 -0.689939 0.090357 -0.077363 0.039046
3 2s 19.135687 0.638698 -0.900476 0.560371 -0.275217
4 3s 54.951981 0.250071 0.050070 -0.019923 0.009618
5 3s 14.120154 0.114689 -0.115628 -0.195061 0.098780
6 3s 7.862301 0.041749 -0.063468 -0.773168 0.526690
7 4s 22.411304 -0.405159 -0.144823 0.203199 -0.104726
8 4s 4.927189 -0.024051 0.010471 -0.048533 -0.659353
9 4s 3.436767 0.026269 0.009503 -0.069929 -0.517778
10 5s 13.676879 -0.044192 -0.014284 -0.182159 0.100417
11 5s 2.299613 -0.028544 -0.001851 0.020794 0.016310
12 5s 1.563697 0.070551 0.002869 0.005953 -0.002530
13 5s 1.417701 -0.052562 -0.002025 -0.001862 -0.009923
NORM 1.000000 0.999999 0.999999 1.000001
< R > 0.038441 0.169488 0.473113 1.172038
< R2 > 0.002343 0.035352 0.270286 1.584340
< 1/R > 40.422827 9.593109 3.460580 1.316572
< 1/R**2 > 3395.076189 426.319148 96.033704 20.931679
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 47.521859 0.061992 -0.008199 -0.006585
2 2p 18.996643 0.456741 -0.443993 -0.193991
3 3p 38.679620 0.117444 0.009293 0.003636
4 3p 15.568449 0.332847 -0.084416 -0.030951
5 3p 9.220408 -0.144059 0.628306 0.326176
6 3p 6.756336 0.202410 0.440645 0.268528
7 4p 31.902123 0.141707 -0.001287 -0.008067
8 4p 4.491122 -0.126619 0.080733 -0.525465
9 4p 2.995748 0.099110 0.021860 -0.612545
10 4p 1.936365 -0.036088 0.021695 0.001382
NORM 1.000000 1.000000 0.999998
< R > 0.149014 0.479656 1.286457
< R2 > 0.029312 0.284060 1.917046
< 1/R > 8.772685 3.114397 1.150599
< 1/R**2 > 106.967506 22.853558 4.872559
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 21.613138 0.017836
2 3d 11.833864 0.396928
3 3d 5.627949 0.367123
4 4d 9.165767 0.305671
5 4d 4.129502 0.018774
6 4d 2.633390 -0.007573
7 4d 1.687806 0.006299
8 4d 1.100799 0.005152
NORM 1.000000
< R > 0.451059
< R2 > 0.246063
< 1/R > 2.741185
< 1/R**2 > 9.593269

***** TESTING *****

1.0 - <1s 1s> = 0.4360E-06

1.0 - <2s 2s> = 0.8986E-06

1.0 - <3s 3s> = 0.1128E-05

1.0 - <4s 4s> = -0.5349E-06

1.0 - <2p 2p> = -0.1021E-06

1.0 - <3p 3p> = -0.3898E-06

1.0 - <4p 4p> = 0.1510E-05

1.0 - <3d 3d> = -0.4505E-06

<1s 2s> = 0.2969E-02

<1s 3s> = -0.4046E-02

<2s 3s> = 0.1673E-02

<1s 4s> = -0.3321E-02

<2s 4s> = -0.7542E-03

<3s 4s> = -0.1289E-02

<2p 3p> = 0.9868E-04

<2p 4p> = -0.3312E-02

<3p 4p> = -0.6391E-02

RETURN