RETURN

(4p 6 ) 1 S       Z=39       Y 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 4s - electron
1 1s 38.807017 1.089047 0.363606 0.163783 0.069478
2 2s 32.720734 -0.665556 0.109457 0.080324 0.036080
3 2s 18.346079 0.604082 -0.943692 -0.557603 -0.248866
4 3s 52.847067 0.253641 0.040104 0.015974 0.007586
5 3s 13.429859 -0.285945 -0.106025 0.220035 0.101889
6 3s 7.383791 -0.285588 -0.043318 0.769968 0.462015
7 4s 21.850292 -0.092228 -0.128517 -0.190228 -0.088389
8 4s 4.615365 0.139706 0.007208 0.028504 -0.617334
9 4s 3.203052 -0.115890 0.006643 0.049610 -0.543058
10 5s 13.110099 0.339549 -0.006618 0.190426 0.097952
11 5s 2.092639 0.087260 -0.000326 -0.008081 -0.002750
12 5s 1.373788 -0.137572 0.000221 -0.008026 0.004904
13 5s 1.175372 0.090150 0.000299 -0.002294 0.000368
NORM 0.999999 1.000001 1.000000 1.000001
< R > 0.040066 0.171666 0.482911 1.258939
< R2 > 0.006360 0.035711 0.277944 1.813399
< 1/R > 39.486487 9.246222 3.246376 1.159462
< 1/R**2 > 3230.481148 386.248306 79.960328 14.693701
j S nl j (α j ,r) C j
nl j α j 2p - electron 3p - electron 4p - electron
1 2p 45.961661 0.067863 -0.007232 0.005157
2 2p 17.881899 0.459176 -0.462389 0.182657
3 3p 36.057276 0.142058 0.011438 -0.004500
4 3p 15.098526 0.331012 -0.041056 0.009858
5 3p 8.955728 -0.194484 0.651478 -0.300453
6 3p 6.561389 0.234548 0.424672 -0.226523
7 4p 30.753550 0.129774 0.005071 0.003695
8 4p 4.428438 -0.158834 0.061451 0.492937
9 4p 2.959569 0.134631 0.005507 0.625245
10 4p 1.949876 -0.055837 0.022389 0.019983
NORM 0.999998 0.999999 0.999999
< R > 0.151267 0.489342 1.400946
< R2 > 0.031363 0.289977 2.262707
< 1/R > 8.606717 2.968367 1.011033
< 1/R**2 > 102.550612 20.310144 3.561496
j S nl j (α j ,r) C j
nl j α j 3d- electron
1 3d 21.001469 0.017128
2 3d 11.895526 0.255846
3 3d 7.299272 0.597378
4 3d 4.598245 0.134940
5 4d 5.787529 0.084452
6 4d 2.713516 0.006503
7 4d 1.637293 -0.007208
8 4d 0.999302 -0.002404
NORM 1.000000
< R > 0.472475
< R2 > 0.270311
< 1/R > 2.624700
< 1/R**2 > 8.822460

***** TESTING *****

1.0 - <1s 1s> = 0.1088E-05

1.0 - <2s 2s> = -0.1286E-05

1.0 - <3s 3s> = -0.3537E-06

1.0 - <4s 4s> = -0.7556E-06

1.0 - <2p 2p> = 0.1678E-05

1.0 - <3p 3p> = 0.1061E-05

1.0 - <4p 4p> = 0.8073E-06

1.0 - <3d 3d> = 0.6006E-08

<1s 2s> = 0.2066E-01

<1s 3s> = -0.1776E-01

<2s 3s> = -0.1449E-02

<1s 4s> = -0.7859E-02

<2s 4s> = -0.6099E-03

<3s 4s> = -0.1744E-03

<2p 3p> = -0.9736E-03

<2p 4p> = 0.1501E-02

<3p 4p> = 0.6071E-02

RETURN